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CHEMDIV-ZINC06899846

 MMsINC code: MMs01058373
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(NCc1ncccc1)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c30-22(24-14-17-6-3-4-10-23-17)16-8-12-28(13-9-16)20-19-21(26-15-25-20)29-11-5-1-2-7-18(29)27-19/h3-4,6,10,15-16H,1-2,5,7-9,11-14H2,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -3.36973  SlogP: 3.01327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347285  Sterimol/B1: 2.29659  Sterimol/B2: 3.81843  Sterimol/B3: 4.78049
  Sterimol/B4: 7.62941  Sterimol/L: 19.4621 
 
 Surface and Volume Properties
  Accessible surface: 700.033  Positive charged surface: 552.302  Negative charged surface: 147.731  Volume: 389.625
  Hydrophobic surface: 563.54  Hydrophilic surface: 136.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.