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ENAMINE-ZINC06657853

 MMsINC code: MMs01695044
Type: Neutral
Formula: C22H22N4O2
SMILES:   o1nc(C)c(CCC(=O)Nc2cc3nc(n(c3cc2)-c2ccccc2)C)c1C
InChI:   InChI=1/C22H22N4O2/c1-14-19(15(2)28-25-14)10-12-22(27)24-17-9-11-21-20(13-17)23-16(3)26(21)18-7-5-4-6-8-18/h4-9,11,13H,10,12H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=103.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.70125  SlogP: 4.51003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400543  Sterimol/B1: 2.2993  Sterimol/B2: 2.67343  Sterimol/B3: 4.72446
  Sterimol/B4: 7.36449  Sterimol/L: 20.1129 
 
 Surface and Volume Properties
  Accessible surface: 669.421  Positive charged surface: 386.906  Negative charged surface: 282.515  Volume: 369.75
  Hydrophobic surface: 575.396  Hydrophilic surface: 94.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.