MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02102692

Type: Neutral
Formula: C₂₇H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)Cn1c-2c(CCc3c-2nc2c(c3)cccc2)c2c1cccc2

InChI:

InChI=1/C27H22N2O/c1-30-21-13-10-18(11-14-21)17-29-25-9-5-3-7-22(25)23-15-12-20-16-19-6-2-4-8-24(19)28-26(20)27(23)29/h2-11,13-14,16H,12,15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.637 kcal/mol

Physical Properties
Molecular Weight: 390.486 g/mol	logS: -6.55849	SlogP: 6.27834	Reactive groups: 0

Topological Properties
Globularity: 0.11278	Sterimol/B1: 2.26149	Sterimol/B2: 2.3377	Sterimol/B3: 5.57325
Sterimol/B4: 11.0348	Sterimol/L: 14.1296

Surface and Volume Properties
Accessible surface: 637.675	Positive charged surface: 396.204	Negative charged surface: 230.178	Volume: 388.75
Hydrophobic surface: 601.856	Hydrophilic surface: 35.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.