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COMGENEX-ZINC04795528

 MMsINC code: MMs01161500
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N4O2/c1-3-16-8-12-18(13-9-16)23-22(27)26-14-4-5-19(26)21-24-20(25-28-21)17-10-6-15(2)7-11-17/h6-13,19H,3-5,14H2,1-2H3,(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5505 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: 0.047137  Sterimol/B1: 2.41577  Sterimol/B2: 3.00035  Sterimol/B3: 4.36235
  Sterimol/B4: 11.165  Sterimol/L: 17.8314 
 
 Surface and Volume Properties
  Accessible surface: 689.445  Positive charged surface: 436.579  Negative charged surface: 252.866  Volume: 371.125
  Hydrophobic surface: 595.208  Hydrophilic surface: 94.237
 
 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.