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ASINEX-ZINC00828788

 MMsINC code: MMs00184562
Type: Neutral
Formula: C26H22N4O6
SMILES:   O(CC(O)Cn1c2c(nc1OC(=O)c1ccccc1)N(C)C(=O)NC2=O)c1cc2c(cc1)cc
cc2
InChI:   InChI=1/C26H22N4O6/c1-29-22-21(23(32)28-25(29)34)30(26(27-22)36-24(33)17-8-3-2-4-9-17)14-19(31)15-35-20-12-11-16-7-5-6-10-18(16)13-20/h2-13,19,31H,14-15H2,1H3,(H,28,32,34)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.484 g/mol  logS: -7.03018  SlogP: 3.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531014  Sterimol/B1: 3.48755  Sterimol/B2: 4.31903  Sterimol/B3: 4.92972
  Sterimol/B4: 11.3065  Sterimol/L: 19.8675 
 
 Surface and Volume Properties
  Accessible surface: 771.51  Positive charged surface: 459.104  Negative charged surface: 301.34  Volume: 438.625
  Hydrophobic surface: 577.353  Hydrophilic surface: 194.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.