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COMGENEX-ZINC06689228

 MMsINC code: MMs01184332
Type: Neutral
Formula: C22H24N6O2
SMILES:   o1nc(-c2ccccc2)c(CN(C(=O)c2nn(C)c(c2)C)Cc2nccn2C)c1C
InChI:   InChI=1/C22H24N6O2/c1-15-12-19(24-27(15)4)22(29)28(14-20-23-10-11-26(20)3)13-18-16(2)30-25-21(18)17-8-6-5-7-9-17/h5-12H,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.474 g/mol  logS: -3.44215  SlogP: 4.51924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227509  Sterimol/B1: 2.34919  Sterimol/B2: 4.15548  Sterimol/B3: 4.84028
  Sterimol/B4: 10.1631  Sterimol/L: 12.6905 
 
 Surface and Volume Properties
  Accessible surface: 641.092  Positive charged surface: 428.563  Negative charged surface: 212.528  Volume: 389.625
  Hydrophobic surface: 546.895  Hydrophilic surface: 94.197
 
 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: no related molecules available.