MMsINC Database Search


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MMsINC code: MMs00084757

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O=C1N(C(=O)c2c3c1ccc(NC(=O)C)c3ccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.436 kcal/mol

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

Topological Properties
Globularity: 0.0287423	Sterimol/B1: 3.03256	Sterimol/B2: 3.36625	Sterimol/B3: 3.47785
Sterimol/B4: 6.4999	Sterimol/L: 17.4038

Surface and Volume Properties
Accessible surface: 547.314	Positive charged surface: 289.58	Negative charged surface: 247.232	Volume: 304.5
Hydrophobic surface: 448.502	Hydrophilic surface: 98.812

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.