MMsINC Database Search


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MMsINC code: MMs00063782

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H14N2O2/c23-19(16-10-9-14-5-1-2-6-15(14)11-16)12-22-13-21-18-8-4-3-7-17(18)20(22)24/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2959 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.95887	SlogP: 3.8383	Reactive groups: 0

Topological Properties
Globularity: 0.0508426	Sterimol/B1: 3.8238	Sterimol/B2: 3.90151	Sterimol/B3: 4.01636
Sterimol/B4: 4.48057	Sterimol/L: 18.4875

Surface and Volume Properties
Accessible surface: 558.816	Positive charged surface: 297.661	Negative charged surface: 250.085	Volume: 298.75
Hydrophobic surface: 463.664	Hydrophilic surface: 95.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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.