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COMGENEX-ZINC06770898

 MMsINC code: MMs01203884
Type: Neutral
Formula: C22H30N4O2
SMILES:   O(C)c1ccc(-n2nc(C3CC3)c(C(=O)N3CCN(CC3)CC)c2CC)cc1
InChI:   InChI=1/C22H30N4O2/c1-4-19-20(22(27)25-14-12-24(5-2)13-15-25)21(16-6-7-16)23-26(19)17-8-10-18(28-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3

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Potential Energy
Epot(MMFF94)=117.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.1333  SlogP: 3.09837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11762  Sterimol/B1: 2.50846  Sterimol/B2: 4.40963  Sterimol/B3: 4.90578
  Sterimol/B4: 9.01929  Sterimol/L: 18.5653 
 
 Surface and Volume Properties
  Accessible surface: 664.696  Positive charged surface: 486.546  Negative charged surface: 178.15  Volume: 389.375
  Hydrophobic surface: 539.516  Hydrophilic surface: 125.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01203885
COMGENEX-ZINC06770898