MolName : (4aR,5aR,8aS,13aR,15aR,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
MolecularFormula : C21H22N2O2 |
Smiles : O=C(C[C@H]1OCC=C2[C@H](C3)[C@@H]1[C@@H]1[C@]4(CC5)[C@@H]3N5C2)N1c1c4cccc1 |
InChI : InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16+,17-,19-,20-,21+/m1/s1 |
InChIK : QMGVPVSNSZLJIA-XVEMZMANSA-N |
TotalMolweight : 334.418 |
Molweight : 334.418 |
MonoisotopicMass : 334.168128 |
CLogP : 1.5935 |
CLogS : -3.554 |
H Acceptors : 4 |
TotalSurfaceArea : 220.79 |
Relative PSA : 0.13651 |
PolarSurfaceArea : 32.78 |
Druglikeness : 4.5843 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.36 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 6 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |