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ASINEX-ZINC00064869

 MMsINC code: MMs00067876
Type: Neutral
Formula: C14H20N2O2
SMILES:   O1CCN(CC1)CCNC(=O)Cc1ccccc1
InChI:   InChI=1/C14H20N2O2/c17-14(12-13-4-2-1-3-5-13)15-6-7-16-8-10-18-11-9-16/h1-5H,6-12H2,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.78185  SlogP: 0.67747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527445  Sterimol/B1: 3.10187  Sterimol/B2: 3.45124  Sterimol/B3: 3.99433
  Sterimol/B4: 4.46595  Sterimol/L: 16.806 
 
 Surface and Volume Properties
  Accessible surface: 516.195  Positive charged surface: 392.362  Negative charged surface: 123.833  Volume: 254.875
  Hydrophobic surface: 457.209  Hydrophilic surface: 58.986
 
 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


MMs00067877
ASINEX-ZINC00064869