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COMGENEX-ZINC04796229

 MMsINC code: MMs01161830
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccccc1CC)-c1cc(ccc1)C
InChI:   InChI=1/C22H24N4O2/c1-3-16-9-4-5-11-18(16)23-22(27)26-13-7-12-19(26)21-24-20(25-28-21)17-10-6-8-15(2)14-17/h4-6,8-11,14,19H,3,7,12-13H2,1-2H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6396 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: 0.0551559  Sterimol/B1: 3.1836  Sterimol/B2: 4.84427  Sterimol/B3: 6.13621
  Sterimol/B4: 6.79436  Sterimol/L: 17.8679 
 
 Surface and Volume Properties
  Accessible surface: 663.06  Positive charged surface: 415.216  Negative charged surface: 247.843  Volume: 370.375
  Hydrophobic surface: 587.676  Hydrophilic surface: 75.384
 
 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.