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NCID-ZINC01593287

 MMsINC code: MMs02247632
Type: Neutral
Formula: C14H20N2O
SMILES:   O=CNCC1(CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C14H20N2O/c1-16-9-7-14(8-10-16,11-15-12-17)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.68815  SlogP: 1.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240271  Sterimol/B1: 2.8262  Sterimol/B2: 3.52993  Sterimol/B3: 3.82258
  Sterimol/B4: 6.48413  Sterimol/L: 12.8768 
 
 Surface and Volume Properties
  Accessible surface: 454.712  Positive charged surface: 341.187  Negative charged surface: 113.525  Volume: 245.625
  Hydrophobic surface: 379.708  Hydrophilic surface: 75.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02247633
NCID-ZINC01593287