MMsINC Database Search


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MMsINC code: MMs00432601

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O=C1N(C(=O)c2c1cc(NC(=O)C)cc2)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.863 kcal/mol

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

Topological Properties
Globularity: 0.0945391	Sterimol/B1: 2.3802	Sterimol/B2: 4.90063	Sterimol/B3: 5.09024
Sterimol/B4: 6.41469	Sterimol/L: 16.9512

Surface and Volume Properties
Accessible surface: 558.303	Positive charged surface: 291.29	Negative charged surface: 258.925	Volume: 305.875
Hydrophobic surface: 437.738	Hydrophilic surface: 120.565

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.