MMsINC Database Search


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MMsINC code: MMs00076139

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O=C1N(C(=O)c2c3c1cccc3ccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H14N2O3/c1-12(23)21-14-8-10-15(11-9-14)22-19(24)16-6-2-4-13-5-3-7-17(18(13)16)20(22)25/h2-11H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.448 kcal/mol

Physical Properties
Molecular Weight: 330.343 g/mol	logS: -5.84592	SlogP: 3.5988	Reactive groups: 0

Topological Properties
Globularity: 0.0305769	Sterimol/B1: 3.09883	Sterimol/B2: 3.60122	Sterimol/B3: 4.55806
Sterimol/B4: 5.18855	Sterimol/L: 17.3361

Surface and Volume Properties
Accessible surface: 551.96	Positive charged surface: 299.479	Negative charged surface: 241.713	Volume: 303.75
Hydrophobic surface: 443.174	Hydrophilic surface: 108.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.