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PUBCHEM-ZINC01851895

 MMsINC code: MMs02826112
Type: Neutral
Formula: C13H22N2O
SMILES:   OC(CN(CCCC)C)c1ccc(N)cc1
InChI:   InChI=1/C13H22N2O/c1-3-4-9-15(2)10-13(16)11-5-7-12(14)8-6-11/h5-8,13,16H,3-4,9-10,14H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -1.81887  SlogP: 2.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533783  Sterimol/B1: 2.94997  Sterimol/B2: 3.31786  Sterimol/B3: 3.87951
  Sterimol/B4: 5.66792  Sterimol/L: 15.945 
 
 Surface and Volume Properties
  Accessible surface: 495.537  Positive charged surface: 370.127  Negative charged surface: 125.41  Volume: 245.125
  Hydrophobic surface: 373.397  Hydrophilic surface: 122.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02826113
PUBCHEM-ZINC01851895