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COMGENEX-ZINC04507691

 MMsINC code: MMs01143052
Type: Neutral
Formula: C23H25ClN4O2
SMILES:   Clc1cc(-n2nc(cc2NC(=O)CCCC(=O)NC(C)C)-c2ccccc2)ccc1
InChI:   InChI=1/C23H25ClN4O2/c1-16(2)25-22(29)12-7-13-23(30)26-21-15-20(17-8-4-3-5-9-17)27-28(21)19-11-6-10-18(24)14-19/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,29)(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.932 g/mol  logS: -5.97421  SlogP: 4.8261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197043  Sterimol/B1: 2.09839  Sterimol/B2: 4.74183  Sterimol/B3: 6.06749
  Sterimol/B4: 9.11981  Sterimol/L: 20.002 
 
 Surface and Volume Properties
  Accessible surface: 756.854  Positive charged surface: 419.835  Negative charged surface: 337.019  Volume: 407.25
  Hydrophobic surface: 628.877  Hydrophilic surface: 127.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.