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ASINEX-ZINC00117019

 MMsINC code: MMs00077502
Type: Neutral
Formula: C15H16N2O2
SMILES:   o1cccc1C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C15H16N2O2/c18-15(14-7-4-12-19-14)17-10-8-16(9-11-17)13-5-2-1-3-6-13/h1-7,12H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.04718  SlogP: 2.242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467826  Sterimol/B1: 2.41854  Sterimol/B2: 3.37059  Sterimol/B3: 4.08948
  Sterimol/B4: 5.47576  Sterimol/L: 15.3463 
 
 Surface and Volume Properties
  Accessible surface: 483.501  Positive charged surface: 297.295  Negative charged surface: 186.206  Volume: 249.5
  Hydrophobic surface: 435.231  Hydrophilic surface: 48.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.