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ASINEX-ZINC00810198

 MMsINC code: MMs00174952
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(CC(O)Cn1c2c(nc1C(C)C)cccc2)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C21H26N2O4/c1-14(2)21-22-19-7-5-6-8-20(19)23(21)12-15(24)13-27-18-10-16(25-3)9-17(11-18)26-4/h5-11,14-15,24H,12-13H2,1-4H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.83736  SlogP: 3.8832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869356  Sterimol/B1: 2.50158  Sterimol/B2: 4.09953  Sterimol/B3: 5.33234
  Sterimol/B4: 9.21732  Sterimol/L: 18.2053 
 
 Surface and Volume Properties
  Accessible surface: 664.711  Positive charged surface: 469.36  Negative charged surface: 195.351  Volume: 367.75
  Hydrophobic surface: 550.861  Hydrophilic surface: 113.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.