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PUBCHEM-ZINC02183607

 MMsINC code: MMs02882815
Type: Neutral
Formula: C22H18N4O6
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc(OC)c(O)c(OC)c1)-c1cc2OCOc2cc1
InChI:   InChI=1/C22H18N4O6/c1-28-15-6-11(7-16(29-2)20(15)27)17-12(8-23)21(24)32-22-18(17)19(25-26-22)10-3-4-13-14(5-10)31-9-30-13/h3-7,17,27H,9,24H2,1-2H3,(H,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=127.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.408 g/mol  logS: -5.12384  SlogP: 2.74638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312865  Sterimol/B1: 3.00982  Sterimol/B2: 3.56435  Sterimol/B3: 7.12864
  Sterimol/B4: 8.46897  Sterimol/L: 14.8963 
 
 Surface and Volume Properties
  Accessible surface: 636.947  Positive charged surface: 438.121  Negative charged surface: 198.827  Volume: 379
  Hydrophobic surface: 328.958  Hydrophilic surface: 307.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.