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MMsINC code: MMs02521669

Type: Neutral
Formula: C₁₆H₂₃ClN₂O

SMILES:

Clc1cc(NC(=O)CCN2CC(CC(C2)C)C)ccc1

InChI:

InChI=1/C16H23ClN2O/c1-12-8-13(2)11-19(10-12)7-6-16(20)18-15-5-3-4-14(17)9-15/h3-5,9,12-13H,6-8,10-11H2,1-2H3,(H,18,20)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1391 kcal/mol

Physical Properties
Molecular Weight: 294.826 g/mol	logS: -3.25876	SlogP: 3.6465	Reactive groups: 0

Topological Properties
Globularity: 0.0512546	Sterimol/B1: 2.28033	Sterimol/B2: 2.92208	Sterimol/B3: 4.54569
Sterimol/B4: 7.12781	Sterimol/L: 17.5395

Surface and Volume Properties
Accessible surface: 564.469	Positive charged surface: 365.878	Negative charged surface: 198.591	Volume: 295.625
Hydrophobic surface: 477.98	Hydrophilic surface: 86.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02521670
NIH-ZINC00452829