1-[(E)-3-phenylprop-2-enyl]-4-(pyren-1-ylmethyl)piperazine

Formula:C30H28N2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 1-[(E)-3-phenylprop-2-enyl]-4-(pyren-1-ylmethyl)piperazine is not a drug-like molecule.

MolName	1-[(E)-3-phenylprop-2-enyl]-4-(pyren-1-ylmethyl)piperazine
MolecularFormula	C30H28N2
Smiles	C(/C=C/c1ccccc1)N1CCN(Cc2ccc(ccc3ccc4)c5c3c4ccc25)CC1
InChI	InChI=1S/C30H28N2/c1-2-6-23(7-3-1)8-5-17-31-18-20-32(21-19-31)22-27-14-13-26-12-11-24-9-4-10-25-15-16-28(27)30(26)29(24)25/h1-16H,17-22H2
InChIK	UGCGLXDVSVQVAY-UHFFFAOYSA-N
TotalMolweight	416.566
Molweight	416.566
MonoisotopicMass	416.225248
CLogP	6.5702
CLogS	-6.995
H Acceptors	2
TotalSurfaceArea	328.56
Relative PSA	0.021609
PolarSurfaceArea	6.48
Druglikeness	6.5715
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.59375
Fragments	1
Non HAtoms	32
NonCHAtoms	2
Electronegative Atoms	2
Rotatable Bond	5
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	22
Sp3Atoms	8
Symmetricatoms	4
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon

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