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CHEMDIV-ZINC03026085

MMsINC code: MMs00904442

Type: Ionized
Formula: C19H27ClN3O3+
SMILES:   Clc1ccccc1CN1C(CCC1=O)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C19H26ClN3O3/c20-16-5-2-1-4-15(16)14-23-17(6-7-18(23)24)19(25)21-8-3-9-22-10-12-26-13-11-22/h1-2,4-5,17H,3,6-14H2,(H,21,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.896 g/mol  logS: -2.93116  SlogP: 0.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643536  Sterimol/B1: 3.35506  Sterimol/B2: 3.58472  Sterimol/B3: 4.10838
  Sterimol/B4: 8.06522  Sterimol/L: 17.7181 
 
 Surface and Volume Properties
  Accessible surface: 650.814  Positive charged surface: 464.188  Negative charged surface: 186.626  Volume: 365.625
  Hydrophobic surface: 535.886  Hydrophilic surface: 114.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00904441
CHEMDIV-ZINC03026085