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COMGENEX-ZINC06723517

 MMsINC code: MMs01194228
Type: Neutral
Formula: C22H34N4O2
SMILES:   O(CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)NC(C)(C)C)C
InChI:   InChI=1/C22H34N4O2/c1-16-12-17(2)19(18(3)13-16)14-25-9-8-23-20(25)15-26(10-11-28-7)21(27)24-22(4,5)6/h8-9,12-13H,10-11,14-15H2,1-7H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=93.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -3.91022  SlogP: 4.34596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138964  Sterimol/B1: 3.86097  Sterimol/B2: 5.21846  Sterimol/B3: 5.39046
  Sterimol/B4: 6.47975  Sterimol/L: 17.6149 
 
 Surface and Volume Properties
  Accessible surface: 654.087  Positive charged surface: 495.499  Negative charged surface: 158.588  Volume: 409.75
  Hydrophobic surface: 571.401  Hydrophilic surface: 82.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.