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PUBCHEM-ZINC06382157

 MMsINC code: MMs03696783
Type: Ionized
Formula: C22H29ClN5+
SMILES:   Clc1ccc(cc1)-c1nc2nccc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C22H28ClN5/c1-4-28(5-2)14-6-7-16(3)26-19-12-13-24-22-21(19)25-15-20(27-22)17-8-10-18(23)11-9-17/h8-13,15-16H,4-7,14H2,1-3H3,(H,24,26,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.962 g/mol  logS: -5.32016  SlogP: 3.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930284  Sterimol/B1: 2.13092  Sterimol/B2: 4.66369  Sterimol/B3: 6.64627
  Sterimol/B4: 7.08451  Sterimol/L: 19.7792 
 
 Surface and Volume Properties
  Accessible surface: 740.478  Positive charged surface: 495.089  Negative charged surface: 240.325  Volume: 407.5
  Hydrophobic surface: 598.448  Hydrophilic surface: 142.03
 
 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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Parent related molecule:


MMs03696782
PUBCHEM-ZINC06382157