MMsINC Database Search


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MMsINC code: MMs02639381

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)CC(NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c18-16(19)11-15(14-9-5-2-6-10-14)17-12-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2412 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.77104	SlogP: 3.3541	Reactive groups: 0

Topological Properties
Globularity: 0.117419	Sterimol/B1: 3.51064	Sterimol/B2: 3.67168	Sterimol/B3: 3.97768
Sterimol/B4: 5.9866	Sterimol/L: 13.8896

Surface and Volume Properties
Accessible surface: 500.946	Positive charged surface: 297.01	Negative charged surface: 203.935	Volume: 261.5
Hydrophobic surface: 404.064	Hydrophilic surface: 96.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.