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PUBCHEM-ZINC06491716

 MMsINC code: MMs03765340
Type: Ionized
Formula: C23H29ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CC[NH+]3CCCCC3)C)c2cc1
InChI:   InChI=1/C23H28ClN3O/c1-16(10-13-27-11-4-3-5-12-27)25-23-19-8-6-17(24)14-22(19)26-21-9-7-18(28-2)15-20(21)23/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,25,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -5.55786  SlogP: 4.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925413  Sterimol/B1: 2.42692  Sterimol/B2: 3.81329  Sterimol/B3: 6.28042
  Sterimol/B4: 9.51389  Sterimol/L: 17.8451 
 
 Surface and Volume Properties
  Accessible surface: 681.507  Positive charged surface: 467.785  Negative charged surface: 206.848  Volume: 400
  Hydrophobic surface: 603.794  Hydrophilic surface: 77.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03765339
PUBCHEM-ZINC06491716