MMsINC Database Search


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MMsINC code: MMs01524251

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccccc1CNC(=O)COc1cc(ccc1)CC

InChI:

InChI=1/C17H18ClNO2/c1-2-13-6-5-8-15(10-13)21-12-17(20)19-11-14-7-3-4-9-16(14)18/h3-10H,2,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1509 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.09916	SlogP: 3.86397	Reactive groups: 0

Topological Properties
Globularity: 0.0404658	Sterimol/B1: 3.0523	Sterimol/B2: 3.69481	Sterimol/B3: 4.45167
Sterimol/B4: 5.52055	Sterimol/L: 18.6852

Surface and Volume Properties
Accessible surface: 582.159	Positive charged surface: 327.104	Negative charged surface: 255.054	Volume: 296.25
Hydrophobic surface: 498.874	Hydrophilic surface: 83.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.