MMsINC Database Search


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MMsINC code: MMs00624325

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C(N)c1ccc(NC(=O)\C(=C\c2ccccc2)\C)cc1

InChI:

InChI=1/C17H16N2O2/c1-12(11-13-5-3-2-4-6-13)17(21)19-15-9-7-14(8-10-15)16(18)20/h2-11H,1H3,(H2,18,20)(H,19,21)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5791 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.12976	SlogP: 2.8275	Reactive groups: 0

Topological Properties
Globularity: 0.0805536	Sterimol/B1: 1.969	Sterimol/B2: 2.71267	Sterimol/B3: 4.22092
Sterimol/B4: 8.87396	Sterimol/L: 13.9882

Surface and Volume Properties
Accessible surface: 525.729	Positive charged surface: 307.804	Negative charged surface: 217.926	Volume: 275.875
Hydrophobic surface: 407.089	Hydrophilic surface: 118.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.