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COMGENEX-ZINC04807474

 MMsINC code: MMs01163598
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(NC(=O)CCC(=O)Nc1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C)CC
InChI:   InChI=1/C22H24N4O3/c1-3-29-25-22(28)13-12-21(27)23-20-15-19(17-9-5-4-6-10-17)24-26(20)18-11-7-8-16(2)14-18/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=114.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -5.43942  SlogP: 3.63412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162282  Sterimol/B1: 3.28362  Sterimol/B2: 3.32687  Sterimol/B3: 6.96375
  Sterimol/B4: 8.12436  Sterimol/L: 20.0909 
 
 Surface and Volume Properties
  Accessible surface: 731.051  Positive charged surface: 445.776  Negative charged surface: 285.275  Volume: 382.5
  Hydrophobic surface: 594.434  Hydrophilic surface: 136.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.