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COMGENEX-ZINC04922230

 MMsINC code: MMs01169250
Type: Neutral
Formula: C26H25N5O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1
InChI:   InChI=1/C26H25N5O/c1-30(2)25-21-17-31(16-15-23(21)27-24(29-25)19-10-4-3-5-11-19)26(32)28-22-14-8-12-18-9-6-7-13-20(18)22/h3-14H,15-17H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.52 g/mol  logS: -7.13196  SlogP: 5.21937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091241  Sterimol/B1: 2.21926  Sterimol/B2: 2.86664  Sterimol/B3: 6.67673
  Sterimol/B4: 7.69611  Sterimol/L: 19.3277 
 
 Surface and Volume Properties
  Accessible surface: 705.935  Positive charged surface: 455.196  Negative charged surface: 234.796  Volume: 417.125
  Hydrophobic surface: 658.375  Hydrophilic surface: 47.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.