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COMGENEX-ZINC06774587

 MMsINC code: MMs01206646
Type: Neutral
Formula: C24H23N5O2
SMILES:   O(C)c1ccc(NC(=O)NCCNc2nc(nc3c2cccc3)-c2ccccc2)cc1
InChI:   InChI=1/C24H23N5O2/c1-31-19-13-11-18(12-14-19)27-24(30)26-16-15-25-23-20-9-5-6-10-21(20)28-22(29-23)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,25,28,29)(H2,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -6.81583  SlogP: 4.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770126  Sterimol/B1: 2.55342  Sterimol/B2: 3.27843  Sterimol/B3: 6.82541
  Sterimol/B4: 7.24232  Sterimol/L: 22.0464 
 
 Surface and Volume Properties
  Accessible surface: 737.112  Positive charged surface: 468.3  Negative charged surface: 260.176  Volume: 401.75
  Hydrophobic surface: 616.77  Hydrophilic surface: 120.342
 
 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.