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PUBCHEM-ZINC06382145

 MMsINC code: MMs03696767
Type: Ionized
Formula: C22H30ClN6+
SMILES:   Clc1ccc(cc1)-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C22H29ClN6/c1-4-29(5-2)12-6-7-15(3)26-18-13-20(24)28-22-21(18)25-14-19(27-22)16-8-10-17(23)11-9-16/h8-11,13-15H,4-7,12H2,1-3H3,(H3,24,26,27,28)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.977 g/mol  logS: -5.3523  SlogP: 3.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976235  Sterimol/B1: 3.90406  Sterimol/B2: 4.51721  Sterimol/B3: 4.92413
  Sterimol/B4: 7.31542  Sterimol/L: 20.7912 
 
 Surface and Volume Properties
  Accessible surface: 753.65  Positive charged surface: 505.883  Negative charged surface: 243.207  Volume: 420.625
  Hydrophobic surface: 539.87  Hydrophilic surface: 213.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03696766
PUBCHEM-ZINC06382145