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ENAMINE-ZINC06508928

 MMsINC code: MMs01665276
Type: Neutral
Formula: C20H18N6O3
SMILES:   O(CC(OCc1nc(nc(n1)N)Nc1ccccc1C)=O)c1ccc(cc1)C#N
InChI:   InChI=1/C20H18N6O3/c1-13-4-2-3-5-16(13)23-20-25-17(24-19(22)26-20)11-29-18(27)12-28-15-8-6-14(10-21)7-9-15/h2-9H,11-12H2,1H3,(H3,22,23,24,25,26)

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Potential Energy
Epot(MMFF94)=37.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.403 g/mol  logS: -5.56455  SlogP: 2.7661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404406  Sterimol/B1: 2.2534  Sterimol/B2: 3.24225  Sterimol/B3: 4.32443
  Sterimol/B4: 8.41863  Sterimol/L: 22.4462 
 
 Surface and Volume Properties
  Accessible surface: 701.21  Positive charged surface: 426.625  Negative charged surface: 274.585  Volume: 359.125
  Hydrophobic surface: 425.399  Hydrophilic surface: 275.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.