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COMGENEX-ZINC04345339

 MMsINC code: MMs01131137
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)Nc1ccc(cc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C22H24N4O2/c1-15-8-10-19(11-9-15)23-22(27)26-12-4-7-18(14-26)21-24-20(25-28-21)17-6-3-5-16(2)13-17/h3,5-6,8-11,13,18H,4,7,12,14H2,1-2H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.3252  SlogP: 4.76494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347427  Sterimol/B1: 2.49106  Sterimol/B2: 3.51105  Sterimol/B3: 3.86459
  Sterimol/B4: 8.47824  Sterimol/L: 21.472 
 
 Surface and Volume Properties
  Accessible surface: 682.983  Positive charged surface: 427.767  Negative charged surface: 255.216  Volume: 367.125
  Hydrophobic surface: 604.516  Hydrophilic surface: 78.467
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.