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CHEMDIV-ZINC06899829

 MMsINC code: MMs01058363
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(Nc1ncc(cc1)C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c1-15-8-9-17(23-12-15)26-22(30)16-6-5-10-28(13-16)20-19-21(25-14-24-20)29-11-4-2-3-7-18(29)27-19/h8-9,12,14,16H,2-7,10-11,13H2,1H3,(H,23,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -3.7445  SlogP: 3.37759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178735  Sterimol/B1: 3.16201  Sterimol/B2: 3.34125  Sterimol/B3: 4.15939
  Sterimol/B4: 6.06499  Sterimol/L: 21.8939 
 
 Surface and Volume Properties
  Accessible surface: 699.909  Positive charged surface: 548.943  Negative charged surface: 150.966  Volume: 387.75
  Hydrophobic surface: 573.649  Hydrophilic surface: 126.26
 
 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.