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MMsINC code: MMs00838677

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H18N2O3/c1-2-12-7-3-5-9-15(12)20-17(22)11-14-13-8-4-6-10-16(13)21-18(14)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9853 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.7647	SlogP: 2.27494	Reactive groups: 0

Topological Properties
Globularity: 0.0812396	Sterimol/B1: 2.80501	Sterimol/B2: 3.21842	Sterimol/B3: 4.27334
Sterimol/B4: 7.37362	Sterimol/L: 15.5397

Surface and Volume Properties
Accessible surface: 549.193	Positive charged surface: 301.445	Negative charged surface: 242.043	Volume: 308.75
Hydrophobic surface: 428.21	Hydrophilic surface: 120.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00838676
CHEMDIV-ZINC00201636