MMsINC Database Search


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MMsINC code: MMs03376745

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)CCc1ccc(cc1)-c1ccc(cc1)CN

InChI:

InChI=1/C16H17NO2/c17-11-13-3-8-15(9-4-13)14-6-1-12(2-7-14)5-10-16(18)19/h1-4,6-9H,5,10-11,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9078 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.38897	SlogP: 3.09587	Reactive groups: 0

Topological Properties
Globularity: 0.0358516	Sterimol/B1: 2.15465	Sterimol/B2: 2.41897	Sterimol/B3: 4.1053
Sterimol/B4: 4.83663	Sterimol/L: 17.8415

Surface and Volume Properties
Accessible surface: 512.502	Positive charged surface: 306.366	Negative charged surface: 195.065	Volume: 260.375
Hydrophobic surface: 338.081	Hydrophilic surface: 174.421

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.