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ASINEX-ZINC00810196

 MMsINC code: MMs00174950
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(CC(O)Cn1c2c(nc1CCC)cccc2)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C21H26N2O4/c1-4-7-21-22-19-8-5-6-9-20(19)23(21)13-15(24)14-27-18-11-16(25-2)10-17(12-18)26-3/h5-6,8-12,15,24H,4,7,13-14H2,1-3H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.15081  SlogP: 3.71227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846483  Sterimol/B1: 2.14973  Sterimol/B2: 4.35714  Sterimol/B3: 5.03323
  Sterimol/B4: 10.1451  Sterimol/L: 18.1865 
 
 Surface and Volume Properties
  Accessible surface: 665.797  Positive charged surface: 474.172  Negative charged surface: 191.625  Volume: 367.625
  Hydrophobic surface: 562.226  Hydrophilic surface: 103.571
 
 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.