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COMGENEX-ZINC04375795

 MMsINC code: MMs01133951
Type: Neutral
Formula: C23H31N5O
SMILES:   O=C(NC(C)(C)C)N1Cc2c(nc(nc2N2CCCCC2)-c2ccccc2)CC1
InChI:   InChI=1/C23H31N5O/c1-23(2,3)26-22(29)28-15-12-19-18(16-28)21(27-13-8-5-9-14-27)25-20(24-19)17-10-6-4-7-11-17/h4,6-7,10-11H,5,8-9,12-16H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -5.166  SlogP: 4.26647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104373  Sterimol/B1: 3.95879  Sterimol/B2: 4.31159  Sterimol/B3: 4.62503
  Sterimol/B4: 7.94239  Sterimol/L: 17.8582 
 
 Surface and Volume Properties
  Accessible surface: 686.38  Positive charged surface: 497.237  Negative charged surface: 183.925  Volume: 399
  Hydrophobic surface: 588.638  Hydrophilic surface: 97.742
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.