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ASINEX-ZINC04384671

MMsINC code: MMs00329433

Type: Neutral
Formula: C17H22N2O2
SMILES:   OC(CN1CCCCC1)Cn1cc(c2c1cccc2)C=O
InChI:   InChI=1/C17H22N2O2/c20-13-14-10-19(17-7-3-2-6-16(14)17)12-15(21)11-18-8-4-1-5-9-18/h2-3,6-7,10,13,15,21H,1,4-5,8-9,11-12H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.0244  SlogP: 2.567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0875221  Sterimol/B1: 2.72653  Sterimol/B2: 3.29763  Sterimol/B3: 4.81485
  Sterimol/B4: 7.39538  Sterimol/L: 14.835 
 
 Surface and Volume Properties
  Accessible surface: 538.963  Positive charged surface: 371.042  Negative charged surface: 162.078  Volume: 291.75
  Hydrophobic surface: 437.888  Hydrophilic surface: 101.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00329434
ASINEX-ZINC04384671