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MMsINC code: MMs01084253

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H16N2O3/c21-17(20-14-8-5-12(6-9-14)18(22)23)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-6,8-9,11,19H,7,10H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5892 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -3.81801	SlogP: 2.10267	Reactive groups: 0

Topological Properties
Globularity: 0.0541435	Sterimol/B1: 2.48093	Sterimol/B2: 2.66862	Sterimol/B3: 4.43157
Sterimol/B4: 6.79248	Sterimol/L: 18.4048

Surface and Volume Properties
Accessible surface: 562.06	Positive charged surface: 298.807	Negative charged surface: 258.505	Volume: 294.125
Hydrophobic surface: 383.864	Hydrophilic surface: 178.196

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:

MMs01084252
CHEMSTAR-ZINC03149514