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MMsINC code: MMs00060220

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCC(C)C

InChI:

InChI=1/C16H19ClN2O2/c1-10(2)8-9-18-16(20)14-11(3)21-19-15(14)12-6-4-5-7-13(12)17/h4-7,10H,8-9H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.533 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -5.17964	SlogP: 4.07932	Reactive groups: 0

Topological Properties
Globularity: 0.113763	Sterimol/B1: 2.37027	Sterimol/B2: 3.9138	Sterimol/B3: 4.47568
Sterimol/B4: 9.95434	Sterimol/L: 13.3913

Surface and Volume Properties
Accessible surface: 565.467	Positive charged surface: 308.969	Negative charged surface: 256.498	Volume: 295.5
Hydrophobic surface: 472.311	Hydrophilic surface: 93.156

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.