MMsINC Database Search


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MMsINC code: MMs00809518

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(NC(=O)Nc2ccccc2OCCC)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-2-11-21-15-6-4-3-5-14(15)19-16(20)18-13-9-7-12(17)8-10-13/h3-10H,2,11H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5155 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.5657	SlogP: 4.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0384977	Sterimol/B1: 2.53948	Sterimol/B2: 3.22071	Sterimol/B3: 3.65341
Sterimol/B4: 8.05096	Sterimol/L: 17.9476

Surface and Volume Properties
Accessible surface: 568.977	Positive charged surface: 329.501	Negative charged surface: 239.476	Volume: 287.875
Hydrophobic surface: 488.048	Hydrophilic surface: 80.929

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.