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CHEMBLOCK-ZINC04150229

 MMsINC code: MMs00544225
Type: Neutral
Formula: C22H20N4O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(OCCC)cc1)-c1ccccc1
InChI:   InChI=1/C22H20N4O2/c1-2-12-27-16-10-8-14(9-11-16)18-17(13-23)21(24)28-22-19(18)20(25-26-22)15-6-4-3-5-7-15/h3-11,18H,2,12,24H2,1H3,(H,25,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=93.6799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -6.00929  SlogP: 4.08368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185179  Sterimol/B1: 3.96815  Sterimol/B2: 6.09955  Sterimol/B3: 6.52408
  Sterimol/B4: 6.92163  Sterimol/L: 14.4729 
 
 Surface and Volume Properties
  Accessible surface: 632  Positive charged surface: 386.893  Negative charged surface: 245.107  Volume: 358.125
  Hydrophobic surface: 422.348  Hydrophilic surface: 209.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.