MMsINC Database Search


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MMsINC code: MMs02236361

Type: Neutral
Formula: C₂₂H₁₃NO₂

SMILES:

O=C1C2=C(N(C(=O)c3c2cccc3)c2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H13NO2/c24-21-17-12-6-5-11-16(17)20-19(21)15-10-4-7-13-18(15)22(25)23(20)14-8-2-1-3-9-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.989 kcal/mol

Physical Properties
Molecular Weight: 323.351 g/mol	logS: -6.17389	SlogP: 4.4116	Reactive groups: 1

Topological Properties
Globularity: 0.0691026	Sterimol/B1: 2.097	Sterimol/B2: 3.62344	Sterimol/B3: 3.62377
Sterimol/B4: 9.0598	Sterimol/L: 13.5993

Surface and Volume Properties
Accessible surface: 533.364	Positive charged surface: 283.61	Negative charged surface: 249.754	Volume: 307.125
Hydrophobic surface: 464.838	Hydrophilic surface: 68.526

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.