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ASINEX-ZINC01330185

 MMsINC code: MMs00237086
Type: Neutral
Formula: C22H22N4O2
SMILES:   O1CCCC1CNc1n2c(nc1C1=Cc3cc(ccc3NC1=O)C)C=CC=C2
InChI:   InChI=1/C22H22N4O2/c1-14-7-8-18-15(11-14)12-17(22(27)24-18)20-21(23-13-16-5-4-10-28-16)26-9-3-2-6-19(26)25-20/h2-3,6-9,11-12,16,23H,4-5,10,13H2,1H3,(H,24,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=179.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.6531  SlogP: 3.77262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288235  Sterimol/B1: 2.59697  Sterimol/B2: 3.9184  Sterimol/B3: 4.02693
  Sterimol/B4: 9.20409  Sterimol/L: 15.6099 
 
 Surface and Volume Properties
  Accessible surface: 633.469  Positive charged surface: 408.904  Negative charged surface: 224.565  Volume: 357.875
  Hydrophobic surface: 544.126  Hydrophilic surface: 89.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.