MMsINC Database Search


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

MMsINC code: MMs01390016

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

O=C(CN(Cc1ccccc1)Cc1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H24N2O/c1-19-25(22-14-8-9-15-23(22)26-19)24(28)18-27(16-20-10-4-2-5-11-20)17-21-12-6-3-7-13-21/h2-15,26H,16-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.508 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -5.72677	SlogP: 5.89422	Reactive groups: 0

Topological Properties
Globularity: 0.115213	Sterimol/B1: 2.85102	Sterimol/B2: 4.28378	Sterimol/B3: 5.43541
Sterimol/B4: 7.87743	Sterimol/L: 15.6131

Surface and Volume Properties
Accessible surface: 639.028	Positive charged surface: 367.58	Negative charged surface: 266.785	Volume: 382.625
Hydrophobic surface: 586.127	Hydrophilic surface: 52.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01390017
ENAMINE-ZINC03351662