MMsINC Database Search


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MMsINC code: MMs02317392

Type: Ionized
Formula: C₂₁H₁₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-19(25)21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)23-20(26)22-18-14-8-3-9-15-18/h1-15H,(H,24,25)(H2,22,23,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6543 kcal/mol

Physical Properties
Molecular Weight: 345.378 g/mol	logS: -5.22028	SlogP: 2.8133	Reactive groups: 0

Topological Properties
Globularity: 0.113229	Sterimol/B1: 2.47229	Sterimol/B2: 3.34647	Sterimol/B3: 5.74508
Sterimol/B4: 9.75946	Sterimol/L: 16.2919

Surface and Volume Properties
Accessible surface: 589.09	Positive charged surface: 309.18	Negative charged surface: 279.91	Volume: 337
Hydrophobic surface: 495.849	Hydrophilic surface: 93.241

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

search links for this molecule:

Parent related molecule:

MMs02317391
NCID-ZINC01683828