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CHEMDIV-ZINC06899854

 MMsINC code: MMs01058377
Type: Neutral
Formula: C21H25N7O
SMILES:   O=C(Nc1cccnc1)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C21H25N7O/c29-21(25-16-5-4-9-22-13-16)15-7-11-27(12-8-15)19-18-20(24-14-23-19)28-10-3-1-2-6-17(28)26-18/h4-5,9,13-15H,1-3,6-8,10-12H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.479 g/mol  logS: -3.27277  SlogP: 3.06917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264484  Sterimol/B1: 2.92958  Sterimol/B2: 3.59032  Sterimol/B3: 4.03828
  Sterimol/B4: 6.7202  Sterimol/L: 19.9789 
 
 Surface and Volume Properties
  Accessible surface: 658.771  Positive charged surface: 535.848  Negative charged surface: 122.924  Volume: 371.875
  Hydrophobic surface: 531.59  Hydrophilic surface: 127.181
 
 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.