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PUBCHEM-ZINC00646883

 MMsINC code: MMs02719839
Type: Neutral
Formula: C22H20N4O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(OCc2ccccc2C)cc1)C
InChI:   InChI=1/C22H20N4O2/c1-13-5-3-4-6-16(13)12-27-17-9-7-15(8-10-17)20-18(11-23)21(24)28-22-19(20)14(2)25-26-22/h3-10,20H,12,24H2,1-2H3,(H,25,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=96.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.64034  SlogP: 4.09012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117295  Sterimol/B1: 3.10683  Sterimol/B2: 3.29966  Sterimol/B3: 7.14558
  Sterimol/B4: 7.15226  Sterimol/L: 16.4725 
 
 Surface and Volume Properties
  Accessible surface: 637.06  Positive charged surface: 364.131  Negative charged surface: 272.929  Volume: 356.375
  Hydrophobic surface: 454.368  Hydrophilic surface: 182.692
 
 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.