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MMsINC code: MMs01114921

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O3/c21-17(20-16-8-4-2-6-14(16)18(22)23)10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19H,9-10H2,(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)=29.8267 kcal/mol

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

Topological Properties
Globularity: 0.052628	Sterimol/B1: 2.097	Sterimol/B2: 2.87202	Sterimol/B3: 4.72137
Sterimol/B4: 6.56305	Sterimol/L: 16.7897

Surface and Volume Properties
Accessible surface: 557.983	Positive charged surface: 294.029	Negative charged surface: 259.466	Volume: 291.875
Hydrophobic surface: 397.236	Hydrophilic surface: 160.747

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:

MMs01114920
CHEMSTAR-ZINC04525224