MMsINC Database Search


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

MMsINC code: MMs01286878

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H16N2O/c23-20(12-15-13-21-18-10-4-3-9-17(15)18)22-19-11-5-7-14-6-1-2-8-16(14)19/h1-11,13,21H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9526 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -5.58412	SlogP: 4.50227	Reactive groups: 0

Topological Properties
Globularity: 0.102467	Sterimol/B1: 3.04703	Sterimol/B2: 3.73715	Sterimol/B3: 4.3586
Sterimol/B4: 6.13323	Sterimol/L: 16.2105

Surface and Volume Properties
Accessible surface: 553.77	Positive charged surface: 304.783	Negative charged surface: 234.338	Volume: 298.375
Hydrophobic surface: 482.799	Hydrophilic surface: 70.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.