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ASINEX-ZINC04942764

 MMsINC code: MMs00407051
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(CC(O)Cn1c2c(nc1C(O)C)cccc2)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C20H24N2O5/c1-13(23)20-21-18-6-4-5-7-19(18)22(20)11-14(24)12-27-17-9-15(25-2)8-16(10-17)26-3/h4-10,13-14,23-24H,11-12H2,1-3H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.37158  SlogP: 2.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839109  Sterimol/B1: 2.52987  Sterimol/B2: 3.58837  Sterimol/B3: 5.88381
  Sterimol/B4: 9.11489  Sterimol/L: 18.0359 
 
 Surface and Volume Properties
  Accessible surface: 648.538  Positive charged surface: 454.567  Negative charged surface: 193.971  Volume: 356.625
  Hydrophobic surface: 516.696  Hydrophilic surface: 131.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.