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ASINEX-ZINC04951913

MMsINC code: MMs00411678

Type: Neutral
Formula: C20H22N2O3
SMILES:   O1CCN(CC1)CC(O)COc1ccc(cc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C20H22N2O3/c21-13-16-1-3-17(4-2-16)18-5-7-20(8-6-18)25-15-19(23)14-22-9-11-24-12-10-22/h1-8,19,23H,9-12,14-15H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -4.1994  SlogP: 2.29718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203278  Sterimol/B1: 2.50068  Sterimol/B2: 3.08133  Sterimol/B3: 4.02258
  Sterimol/B4: 5.92567  Sterimol/L: 21.9131 
 
 Surface and Volume Properties
  Accessible surface: 628.847  Positive charged surface: 407.519  Negative charged surface: 210.257  Volume: 335.25
  Hydrophobic surface: 489.744  Hydrophilic surface: 139.103
 
 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


MMs00411679
ASINEX-ZINC04951913