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NIH-ZINC02896612

 MMsINC code: MMs02524840
Type: Neutral
Formula: C16H22N2O
SMILES:   O(CCCCCn1ccnc1)c1cc(ccc1C)C
InChI:   InChI=1/C16H22N2O/c1-14-6-7-15(2)16(12-14)19-11-5-3-4-9-18-10-8-17-13-18/h6-8,10,12-13H,3-5,9,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=41.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -2.96753  SlogP: 4.01564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303099  Sterimol/B1: 2.02987  Sterimol/B2: 3.44205  Sterimol/B3: 3.77541
  Sterimol/B4: 7.66686  Sterimol/L: 17.8963 
 
 Surface and Volume Properties
  Accessible surface: 571.665  Positive charged surface: 421.491  Negative charged surface: 150.174  Volume: 279.875
  Hydrophobic surface: 533.177  Hydrophilic surface: 38.488
 
 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: no related molecules available.