MMsINC Database Search


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MMsINC code: MMs02023510

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O=C(C(=O)Nc1cc(ccc1)C(=O)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H16N2O3/c1-11-17(15-8-3-4-9-16(15)20-11)18(23)19(24)21-14-7-5-6-13(10-14)12(2)22/h3-10,20H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9807 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.60178	SlogP: 3.50032	Reactive groups: 0

Topological Properties
Globularity: 0.0995068	Sterimol/B1: 2.16827	Sterimol/B2: 2.20084	Sterimol/B3: 5.20495
Sterimol/B4: 7.58239	Sterimol/L: 15.0175

Surface and Volume Properties
Accessible surface: 574.749	Positive charged surface: 306.477	Negative charged surface: 264.492	Volume: 305.375
Hydrophobic surface: 441.714	Hydrophilic surface: 133.035

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.