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CHEMBRIDGE-ZINC00637759

 MMsINC code: MMs00637333
Type: Neutral
Formula: C20H22Cl2N4O2
SMILES:   Clc1ccc(NC(=O)NC2CCCCC2NC(=O)Nc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C20H22Cl2N4O2/c21-13-5-9-15(10-6-13)23-19(27)25-17-3-1-2-4-18(17)26-20(28)24-16-11-7-14(22)8-12-16/h5-12,17-18H,1-4H2,(H2,23,25,27)(H2,24,26,28)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.328 g/mol  logS: -5.69034  SlogP: 5.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864776  Sterimol/B1: 2.97368  Sterimol/B2: 3.93959  Sterimol/B3: 4.86647
  Sterimol/B4: 8.18655  Sterimol/L: 20.1364 
 
 Surface and Volume Properties
  Accessible surface: 701.407  Positive charged surface: 376.148  Negative charged surface: 325.259  Volume: 379.375
  Hydrophobic surface: 597.564  Hydrophilic surface: 103.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.