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COMGENEX-ZINC04928339

 MMsINC code: MMs01170553
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1)CC)-c1cc(ccc1)C
InChI:   InChI=1/C22H24N4O2/c1-3-16-9-11-18(12-10-16)23-22(27)26-13-5-8-19(26)21-24-20(25-28-21)17-7-4-6-15(2)14-17/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.90439  SlogP: 5.07189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628115  Sterimol/B1: 2.38396  Sterimol/B2: 2.97713  Sterimol/B3: 4.99015
  Sterimol/B4: 10.9475  Sterimol/L: 16.7304 
 
 Surface and Volume Properties
  Accessible surface: 683.582  Positive charged surface: 430.99  Negative charged surface: 252.591  Volume: 374
  Hydrophobic surface: 589.919  Hydrophilic surface: 93.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.