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ASINEX-ZINC00420035

 MMsINC code: MMs00133043
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c(nnc1-c1ccc(OCC(C)C)cc1)-c1cc(OC)ccc1
InChI:   InChI=1/C19H20N2O3/c1-13(2)12-23-16-9-7-14(8-10-16)18-20-21-19(24-18)15-5-4-6-17(11-15)22-3/h4-11,13H,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -6.86908  SlogP: 4.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00982227  Sterimol/B1: 2.39286  Sterimol/B2: 2.81037  Sterimol/B3: 3.72338
  Sterimol/B4: 6.5416  Sterimol/L: 21.3548 
 
 Surface and Volume Properties
  Accessible surface: 617.175  Positive charged surface: 397.63  Negative charged surface: 219.545  Volume: 322.25
  Hydrophobic surface: 496.855  Hydrophilic surface: 120.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.