MMsINC Database Search


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MMsINC code: MMs03912367

Type: Ionized
Formula: C₁₆H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C16H16N2O3/c1-10-7-8-13(11(2)9-10)17-16(21)18-14-6-4-3-5-12(14)15(19)20/h3-9H,1-2H3,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8014 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -4.11629	SlogP: 2.31094	Reactive groups: 0

Topological Properties
Globularity: 0.00539339	Sterimol/B1: 2.38075	Sterimol/B2: 2.51817	Sterimol/B3: 3.60266
Sterimol/B4: 5.7811	Sterimol/L: 16.5311

Surface and Volume Properties
Accessible surface: 521.406	Positive charged surface: 278.505	Negative charged surface: 242.901	Volume: 272
Hydrophobic surface: 408.49	Hydrophilic surface: 112.916

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:

MMs03912366
SIAL-ZINC00397435