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PUBCHEM-ZINC06420754

 MMsINC code: MMs03722714
Type: Neutral
Formula: C17H23N3
SMILES:   [nH]1ncc(CN2CCCCCC2)c1-c1ccc(cc1)C
InChI:   InChI=1/C17H23N3/c1-14-6-8-15(9-7-14)17-16(12-18-19-17)13-20-10-4-2-3-5-11-20/h6-9,12H,2-5,10-11,13H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=65.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.392 g/mol  logS: -3.51739  SlogP: 4.02752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159337  Sterimol/B1: 2.52248  Sterimol/B2: 3.83464  Sterimol/B3: 3.85636
  Sterimol/B4: 8.26913  Sterimol/L: 12.3313 
 
 Surface and Volume Properties
  Accessible surface: 498.871  Positive charged surface: 352.9  Negative charged surface: 145.971  Volume: 287.25
  Hydrophobic surface: 432.881  Hydrophilic surface: 65.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03722715
PUBCHEM-ZINC06420754