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CHEMDIV-ZINC06899848

 MMsINC code: MMs01058374
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(NCc1cccnc1)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c30-22(24-14-16-5-4-9-23-13-16)17-7-11-28(12-8-17)20-19-21(26-15-25-20)29-10-3-1-2-6-18(29)27-19/h4-5,9,13,15,17H,1-3,6-8,10-12,14H2,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.561 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: 0.0375803  Sterimol/B1: 2.35433  Sterimol/B2: 3.60214  Sterimol/B3: 4.84173
  Sterimol/B4: 7.80108  Sterimol/L: 19.2883 
 
 Surface and Volume Properties
  Accessible surface: 687.975  Positive charged surface: 552.505  Negative charged surface: 135.47  Volume: 390.75
  Hydrophobic surface: 554.124  Hydrophilic surface: 133.851
 
 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.