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COMGENEX-ZINC04370963

 MMsINC code: MMs01133028
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(C)c1ccc(NC(=O)Nc2cc(C(=O)NCc3cccnc3)c(N(C)C)cc2)cc1
InChI:   InChI=1/C23H25N5O3/c1-28(2)21-11-8-18(27-23(30)26-17-6-9-19(31-3)10-7-17)13-20(21)22(29)25-15-16-5-4-12-24-14-16/h4-14H,15H2,1-3H3,(H,25,29)(H2,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -3.88573  SlogP: 3.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557245  Sterimol/B1: 2.3092  Sterimol/B2: 2.49323  Sterimol/B3: 5.26934
  Sterimol/B4: 11.7799  Sterimol/L: 19.7402 
 
 Surface and Volume Properties
  Accessible surface: 743.552  Positive charged surface: 556.131  Negative charged surface: 187.42  Volume: 404.75
  Hydrophobic surface: 622.446  Hydrophilic surface: 121.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.