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NCID-ZINC01606182

 MMsINC code: MMs02258200
Type: Ionized
Formula: C23H28Cl2N5O+
SMILES:   Clc1cc(Nc2nc(cc(n2)Nc2cc(C[NH+](CC)CC)c(OC)cc2)C)ccc1Cl
InChI:   InChI=1/C23H27Cl2N5O/c1-5-30(6-2)14-16-12-17(8-10-21(16)31-4)27-22-11-15(3)26-23(29-22)28-18-7-9-19(24)20(25)13-18/h7-13H,5-6,14H2,1-4H3,(H2,26,27,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.417 g/mol  logS: -6.77521  SlogP: 5.27872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880654  Sterimol/B1: 2.38934  Sterimol/B2: 5.30653  Sterimol/B3: 6.89893
  Sterimol/B4: 7.79668  Sterimol/L: 20.7861 
 
 Surface and Volume Properties
  Accessible surface: 781.198  Positive charged surface: 484.915  Negative charged surface: 296.282  Volume: 444.625
  Hydrophobic surface: 666.652  Hydrophilic surface: 114.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02258199
NCID-ZINC01606182