MMsINC Database Search


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MMsINC code: MMs02256479

Type: Neutral
Formula: C₂₀H₁₂N₂O₂

SMILES:

O=C1N(C(=O)c2c1c1[nH]c3c(c1cc2)cccc3)c1ccccc1

InChI:

InChI=1/C20H12N2O2/c23-19-15-11-10-14-13-8-4-5-9-16(13)21-18(14)17(15)20(24)22(19)12-6-2-1-3-7-12/h1-11,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2151 kcal/mol

Physical Properties
Molecular Weight: 312.328 g/mol	logS: -5.89517	SlogP: 4.1217	Reactive groups: 0

Topological Properties
Globularity: 3.39212e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10077	Sterimol/B3: 3.63286
Sterimol/B4: 6.00228	Sterimol/L: 17.3032

Surface and Volume Properties
Accessible surface: 528.583	Positive charged surface: 259.285	Negative charged surface: 258.943	Volume: 291
Hydrophobic surface: 445.524	Hydrophilic surface: 83.059

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.