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CHEMDIV-ZINC06877240

 MMsINC code: MMs01052438
Type: Ionized
Formula: C19H29ClN3O4+
SMILES:   Clc1cc(NC(=O)N2CCC(CC2)C[NH+]2CCOCC2)c(OC)cc1OC
InChI:   InChI=1/C19H28ClN3O4/c1-25-17-12-18(26-2)16(11-15(17)20)21-19(24)23-5-3-14(4-6-23)13-22-7-9-27-10-8-22/h11-12,14H,3-10,13H2,1-2H3,(H,21,24)/p+1

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Potential Energy
Epot(MMFF94)=75.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.911 g/mol  logS: -2.95094  SlogP: 1.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050821  Sterimol/B1: 2.08433  Sterimol/B2: 3.14503  Sterimol/B3: 4.55945
  Sterimol/B4: 8.31534  Sterimol/L: 19.1109 
 
 Surface and Volume Properties
  Accessible surface: 682.04  Positive charged surface: 545.254  Negative charged surface: 136.786  Volume: 379.625
  Hydrophobic surface: 612.48  Hydrophilic surface: 69.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01052437
CHEMDIV-ZINC06877240