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ASINEX-ZINC00808013

 MMsINC code: MMs00173742
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(CC(O)Cn1c2c(nc1C(C)C)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C20H24N2O3/c1-14(2)20-21-18-9-4-5-10-19(18)22(20)12-15(23)13-25-17-8-6-7-16(11-17)24-3/h4-11,14-15,23H,12-13H2,1-3H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -3.78698  SlogP: 3.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649802  Sterimol/B1: 2.551  Sterimol/B2: 3.29085  Sterimol/B3: 4.44857
  Sterimol/B4: 9.2195  Sterimol/L: 18.135 
 
 Surface and Volume Properties
  Accessible surface: 628.51  Positive charged surface: 421.706  Negative charged surface: 206.804  Volume: 342.75
  Hydrophobic surface: 534.331  Hydrophilic surface: 94.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.