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COMGENEX-ZINC04923618

 MMsINC code: MMs01169438
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccccc1CC)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N4O2/c1-3-16-7-4-5-8-18(16)23-22(27)26-14-6-9-19(26)21-24-20(25-28-21)17-12-10-15(2)11-13-17/h4-5,7-8,10-13,19H,3,6,9,14H2,1-2H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.59094  SlogP: 5.07189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419762  Sterimol/B1: 3.1971  Sterimol/B2: 4.01144  Sterimol/B3: 6.22355
  Sterimol/B4: 6.78455  Sterimol/L: 18.8116 
 
 Surface and Volume Properties
  Accessible surface: 667.887  Positive charged surface: 417.373  Negative charged surface: 250.514  Volume: 370.5
  Hydrophobic surface: 590.977  Hydrophilic surface: 76.91
 
 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.