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COMGENEX-ZINC04794062

 MMsINC code: MMs01161278
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)Nc1cc(ccc1)CC)-c1ccccc1
InChI:   InChI=1/C22H24N4O2/c1-2-16-9-8-12-18(15-16)23-22(27)26-14-7-6-13-19(26)21-24-20(25-28-21)17-10-4-3-5-11-17/h3-5,8-12,15,19H,2,6-7,13-14H2,1H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.63224  SlogP: 5.15357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101552  Sterimol/B1: 2.50208  Sterimol/B2: 3.34295  Sterimol/B3: 5.34642
  Sterimol/B4: 10.1071  Sterimol/L: 15.8229 
 
 Surface and Volume Properties
  Accessible surface: 665.121  Positive charged surface: 426.653  Negative charged surface: 238.468  Volume: 368.75
  Hydrophobic surface: 586.127  Hydrophilic surface: 78.994
 
 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.