MMsINC Database Search


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MMsINC code: MMs02368978

Type: Neutral
Formula: C₂₀H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H13NO2/c22-19-17-8-4-5-9-18(17)20(23)21(19)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.202 kcal/mol

Physical Properties
Molecular Weight: 299.329 g/mol	logS: -6.18497	SlogP: 4.1542	Reactive groups: 0

Topological Properties
Globularity: 3.37037e-07	Sterimol/B1: 2.09884	Sterimol/B2: 2.10141	Sterimol/B3: 3.99745
Sterimol/B4: 3.99793	Sterimol/L: 17.9901

Surface and Volume Properties
Accessible surface: 529.343	Positive charged surface: 246.583	Negative charged surface: 271.688	Volume: 286.875
Hydrophobic surface: 458.6	Hydrophilic surface: 70.743

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.