MMsINC Database Search


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MMsINC code: MMs00533788

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C(NCC=C)c1ccccc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.758 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.99723	SlogP: 2.8547	Reactive groups: 0

Topological Properties
Globularity: 0.039789	Sterimol/B1: 2.097	Sterimol/B2: 2.17709	Sterimol/B3: 3.69154
Sterimol/B4: 9.38073	Sterimol/L: 15.6276

Surface and Volume Properties
Accessible surface: 539.393	Positive charged surface: 305.032	Negative charged surface: 234.362	Volume: 277.5
Hydrophobic surface: 416.006	Hydrophilic surface: 123.387

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.