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ASINEX-ZINC04126007

 MMsINC code: MMs00306101
Type: Neutral
Formula: C22H22N4O4
SMILES:   Oc1cc(O)c(cc1-c1n[nH]c(CCC(O)=O)c1-c1nc2c(n1C)cccc2)CC
InChI:   InChI=1/C22H22N4O4/c1-3-12-10-13(18(28)11-17(12)27)21-20(15(24-25-21)8-9-19(29)30)22-23-14-6-4-5-7-16(14)26(22)2/h4-7,10-11,27-28H,3,8-9H2,1-2H3,(H,24,25)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -5.23297  SlogP: 3.98034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15156  Sterimol/B1: 3.04119  Sterimol/B2: 5.40887  Sterimol/B3: 5.65322
  Sterimol/B4: 7.61135  Sterimol/L: 15.7295 
 
 Surface and Volume Properties
  Accessible surface: 633.671  Positive charged surface: 400.052  Negative charged surface: 233.619  Volume: 378
  Hydrophobic surface: 374.215  Hydrophilic surface: 259.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00306102
ASINEX-ZINC04126007