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CHEMDIV-ZINC06899850

 MMsINC code: MMs01058375
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(Nc1ncc(cc1)C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c1-15-6-7-17(23-13-15)26-22(30)16-8-11-28(12-9-16)20-19-21(25-14-24-20)29-10-4-2-3-5-18(29)27-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H,23,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.181 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: 0.0300833  Sterimol/B1: 2.83981  Sterimol/B2: 3.44616  Sterimol/B3: 4.17382
  Sterimol/B4: 7.4655  Sterimol/L: 20.9786 
 
 Surface and Volume Properties
  Accessible surface: 696.29  Positive charged surface: 550.435  Negative charged surface: 145.855  Volume: 389.375
  Hydrophobic surface: 567.989  Hydrophilic surface: 128.301
 
 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.