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COMGENEX-ZINC04720212

 MMsINC code: MMs01155398
Type: Ionized
Formula: C21H26ClN4O2+
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCC[NH+](C)C)c1ccccc1OC
InChI:   InChI=1/C21H25ClN4O2/c1-25(2)11-10-23-21(27)12-17(16-6-4-5-7-19(16)28-3)18-13-24-20-9-8-15(22)14-26(18)20/h4-9,13-14,17H,10-12H2,1-3H3,(H,23,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.918 g/mol  logS: -3.25533  SlogP: 1.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148481  Sterimol/B1: 3.63903  Sterimol/B2: 4.39579  Sterimol/B3: 5.28295
  Sterimol/B4: 8.56672  Sterimol/L: 16.6646 
 
 Surface and Volume Properties
  Accessible surface: 692.968  Positive charged surface: 485.473  Negative charged surface: 207.495  Volume: 394.75
  Hydrophobic surface: 573.272  Hydrophilic surface: 119.696
 
 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:


MMs01155397
COMGENEX-ZINC04720212