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ASINEX-ZINC04130106

 MMsINC code: MMs00307300
Type: Neutral
Formula: C14H20N2O2
SMILES:   O1CCN(CC1)Cc1ccc(cc1)C(=O)NCC
InChI:   InChI=1/C14H20N2O2/c1-2-15-14(17)13-5-3-12(4-6-13)11-16-7-9-18-10-8-16/h3-6H,2,7-11H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.02115  SlogP: 1.5349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581692  Sterimol/B1: 3.21376  Sterimol/B2: 3.36382  Sterimol/B3: 3.58699
  Sterimol/B4: 5.51276  Sterimol/L: 16.5624 
 
 Surface and Volume Properties
  Accessible surface: 503.071  Positive charged surface: 382.595  Negative charged surface: 120.476  Volume: 255.125
  Hydrophobic surface: 415.852  Hydrophilic surface: 87.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00307301
ASINEX-ZINC04130106