MMsINC Database Search


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MMsINC code: MMs02963305

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

Oc1ccccc1NC(CC(=O)c1ccccc1)=C

InChI:

InChI=1/C16H15NO2/c1-12(17-14-9-5-6-10-15(14)18)11-16(19)13-7-3-2-4-8-13/h2-10,17-18H,1,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1621 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.36234	SlogP: 3.5908	Reactive groups: 1

Topological Properties
Globularity: 0.14138	Sterimol/B1: 2.13191	Sterimol/B2: 2.14947	Sterimol/B3: 5.52501
Sterimol/B4: 7.19513	Sterimol/L: 13.789

Surface and Volume Properties
Accessible surface: 496.315	Positive charged surface: 277.326	Negative charged surface: 218.989	Volume: 255.5
Hydrophobic surface: 379.761	Hydrophilic surface: 116.554

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.