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2-[(1S,6S,20S)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile

Formula:C28H35N5 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(1S,6S,20S)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile is a drug-like molecule.
MolName2-[(1S,6S,20S)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
MolecularFormulaC28H35N5
SmilesN#CC(C#N)=C([C@@H](C1=C2)N[C@@]34N1C(CCCC1)=C1C[C@@H]3CCCC4)C=C2NC1CCCCC1
InChIInChI=1S/C28H35N5/c29-17-20(18-30)24-15-23(31-22-10-2-1-3-11-22)16-26-27(24)32-28-13-7-6-9-21(28)14-19-8-4-5-12-25(19)33(26)28/h15-16,21-22,27,31-32H,1-14H2/t21-,27-,28-/m0/s1
InChIKWUJKFZSNKZMUFF-NUKCWJJBSA-N
TotalMolweight441.621
Molweight441.621
MonoisotopicMass441.289245
CLogP4.4579
CLogS-6.317
H Acceptors5
H Donors2
TotalSurfaceArea344.95
Relative PSA0.15536
PolarSurfaceArea74.88
Druglikeness-11.752
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; 1,1-dinitrile
Shape Index0.39394
Fragments1
Non HAtoms33
NonCHAtoms5
Electronegative Atoms5
StereoCenters3
Rotatable Bond2
Rings Closures6
Small Rings6
Sp3Atoms19
Symmetricatoms4
BasicNitrogens3
StereoConthis enantiomer

Request More Details | 2-[(1S,6S,20S)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile


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