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PUBCHEM-ZINC05815664

 MMsINC code: MMs03395372
Type: Neutral
Formula: C14H20N2O2
SMILES:   OCCN1CCN(CC1)C(=O)c1ccccc1C
InChI:   InChI=1/C14H20N2O2/c1-12-4-2-3-5-13(12)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.74313  SlogP: 0.74512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129883  Sterimol/B1: 2.30842  Sterimol/B2: 2.38473  Sterimol/B3: 4.94107
  Sterimol/B4: 6.38013  Sterimol/L: 13.1545 
 
 Surface and Volume Properties
  Accessible surface: 480.524  Positive charged surface: 356.045  Negative charged surface: 124.478  Volume: 251.125
  Hydrophobic surface: 404.071  Hydrophilic surface: 76.453
 
 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


MMs03395373
PUBCHEM-ZINC05815664