MMsINC Database Search


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MMsINC code: MMs00108619

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O=C1N(C(=O)c2c1c(NC(=O)C)ccc2)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.325 kcal/mol

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

Topological Properties
Globularity: 0.00568632	Sterimol/B1: 2.13727	Sterimol/B2: 2.3209	Sterimol/B3: 2.57897
Sterimol/B4: 8.09532	Sterimol/L: 17.0178

Surface and Volume Properties
Accessible surface: 552.831	Positive charged surface: 294.904	Negative charged surface: 247.096	Volume: 305.5
Hydrophobic surface: 448.015	Hydrophilic surface: 104.816

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.