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COMGENEX-ZINC06677711

 MMsINC code: MMs01180216
Type: Neutral
Formula: C24H26N4O2
SMILES:   O1CC(CC1)C(=O)N(Cc1nc2c(n1C)cccc2)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26N4O2/c1-27-22-9-5-4-8-21(22)26-23(27)15-28(24(29)18-11-13-30-16-18)12-10-17-14-25-20-7-3-2-6-19(17)20/h2-9,14,18,25H,10-13,15-16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -3.93955  SlogP: 4.28797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140973  Sterimol/B1: 2.41421  Sterimol/B2: 5.53709  Sterimol/B3: 5.8204
  Sterimol/B4: 7.12593  Sterimol/L: 16.381 
 
 Surface and Volume Properties
  Accessible surface: 661.611  Positive charged surface: 430.968  Negative charged surface: 224.952  Volume: 398.5
  Hydrophobic surface: 559.139  Hydrophilic surface: 102.472
 
 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.