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NCID-ZINC01610479

 MMsINC code: MMs02261313
Type: Neutral
Formula: C14H20N2O
SMILES:   O1CCN=C1c1ccc(cc1)CN(CC)CC
InChI:   InChI=1/C14H20N2O/c1-3-16(4-2)11-12-5-7-13(8-6-12)14-15-9-10-17-14/h5-8H,3-4,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -2.53609  SlogP: 2.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741284  Sterimol/B1: 2.07291  Sterimol/B2: 3.40741  Sterimol/B3: 3.77556
  Sterimol/B4: 6.46839  Sterimol/L: 14.7041 
 
 Surface and Volume Properties
  Accessible surface: 490.728  Positive charged surface: 369.727  Negative charged surface: 121.002  Volume: 249.25
  Hydrophobic surface: 410.51  Hydrophilic surface: 80.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02261314
NCID-ZINC01610479