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CHEMDIV-ZINC06899827

 MMsINC code: MMs01058362
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(NCc1cccnc1)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c30-22(24-13-16-6-4-9-23-12-16)17-7-5-10-28(14-17)20-19-21(26-15-25-20)29-11-3-1-2-8-18(29)27-19/h4,6,9,12,15,17H,1-3,5,7-8,10-11,13-14H2,(H,24,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -3.21681  SlogP: 3.01327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347284  Sterimol/B1: 2.43619  Sterimol/B2: 3.34717  Sterimol/B3: 5.04123
  Sterimol/B4: 6.6666  Sterimol/L: 21.3809 
 
 Surface and Volume Properties
  Accessible surface: 690.464  Positive charged surface: 550.014  Negative charged surface: 140.45  Volume: 391.875
  Hydrophobic surface: 559.794  Hydrophilic surface: 130.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.