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IFLAB-ZINC04355165

 MMsINC code: MMs02046161
Type: Neutral
Formula: C21H20N6O
SMILES:   O=C(NNc1ncnc2n(ncc12)-c1ccc(cc1)C)CCc1ccccc1
InChI:   InChI=1/C21H20N6O/c1-15-7-10-17(11-8-15)27-21-18(13-24-27)20(22-14-23-21)26-25-19(28)12-9-16-5-3-2-4-6-16/h2-8,10-11,13-14H,9,12H2,1H3,(H,25,28)(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.432 g/mol  logS: -5.44868  SlogP: 3.19979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184325  Sterimol/B1: 3.63596  Sterimol/B2: 3.76029  Sterimol/B3: 3.81729
  Sterimol/B4: 4.93771  Sterimol/L: 23.1488 
 
 Surface and Volume Properties
  Accessible surface: 681.291  Positive charged surface: 425.946  Negative charged surface: 249.375  Volume: 361.5
  Hydrophobic surface: 544.683  Hydrophilic surface: 136.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.