MMsINC Database Search


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MMsINC code: MMs01658429

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H16N2O4/c1-12(22)13-5-4-6-14(9-13)21-18(23)11-25-19(24)16-10-20-17-8-3-2-7-15(16)17/h2-10,20H,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2282 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.36521	SlogP: 3.166	Reactive groups: 0

Topological Properties
Globularity: 0.012428	Sterimol/B1: 2.4016	Sterimol/B2: 2.5568	Sterimol/B3: 3.1853
Sterimol/B4: 7.0581	Sterimol/L: 19.1186

Surface and Volume Properties
Accessible surface: 608.293	Positive charged surface: 338.591	Negative charged surface: 263.858	Volume: 315
Hydrophobic surface: 439.572	Hydrophilic surface: 168.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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.