MMsINC Database Search


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MMsINC code: MMs00791215

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

Oc1ccc(N\C(=C\C(=O)c2ccccc2)\C)cc1

InChI:

InChI=1/C16H15NO2/c1-12(17-14-7-9-15(18)10-8-14)11-16(19)13-5-3-2-4-6-13/h2-11,17-18H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2077 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.49737	SlogP: 3.5908	Reactive groups: 1

Topological Properties
Globularity: 0.0730964	Sterimol/B1: 2.05906	Sterimol/B2: 2.80411	Sterimol/B3: 4.32205
Sterimol/B4: 6.90352	Sterimol/L: 15.7763

Surface and Volume Properties
Accessible surface: 497.314	Positive charged surface: 281.78	Negative charged surface: 215.534	Volume: 255.625
Hydrophobic surface: 410.502	Hydrophilic surface: 86.812

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

MMs00791216
CHEMBRIDGE-ZINC04819201