MMsINC Database Search


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MMsINC code: MMs01286680

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H16N2O/c23-20(12-16-13-21-19-8-4-3-7-18(16)19)22-17-10-9-14-5-1-2-6-15(14)11-17/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)=82.8196 kcal/mol

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

Topological Properties
Globularity: 0.0588879	Sterimol/B1: 3.13618	Sterimol/B2: 3.24945	Sterimol/B3: 4.16674
Sterimol/B4: 5.34551	Sterimol/L: 17.0543

Surface and Volume Properties
Accessible surface: 568.534	Positive charged surface: 316.719	Negative charged surface: 236.603	Volume: 300
Hydrophobic surface: 484.412	Hydrophilic surface: 84.122

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

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Ions/Tautomers related molecules: no related molecules available.