MMsINC Database Search


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MMsINC code: MMs03924830

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)C(NCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H17NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2222 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.95059	SlogP: 2.73847	Reactive groups: 0

Topological Properties
Globularity: 0.0946721	Sterimol/B1: 2.51897	Sterimol/B2: 3.19002	Sterimol/B3: 3.47635
Sterimol/B4: 9.14683	Sterimol/L: 12.9246

Surface and Volume Properties
Accessible surface: 498.17	Positive charged surface: 288.712	Negative charged surface: 209.458	Volume: 260.375
Hydrophobic surface: 405.471	Hydrophilic surface: 92.699

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.