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CHEMBRIDGE-ZINC02461752

 MMsINC code: MMs00709479
Type: Tautomer
Formula: C23H27Cl2N5
SMILES:   Clc1cc(Cl)ccc1\C=C\C(n1nnnc1C(N(C)C)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C23H27Cl2N5/c1-23(2,3)20(14-12-16-11-13-18(24)15-19(16)25)30-22(26-27-28-30)21(29(4)5)17-9-7-6-8-10-17/h6-15,20-21H,1-5H3/b14-12+/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.41 g/mol  logS: -5.37546  SlogP: 6.1225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142703  Sterimol/B1: 2.55901  Sterimol/B2: 3.98997  Sterimol/B3: 5.811
  Sterimol/B4: 9.01662  Sterimol/L: 18.5111 
 
 Surface and Volume Properties
  Accessible surface: 683.815  Positive charged surface: 355.27  Negative charged surface: 297.564  Volume: 424.375
  Hydrophobic surface: 621.524  Hydrophilic surface: 62.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00709477
CHEMBRIDGE-ZINC02461752