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CHEMBRIDGE-ZINC02464012

 MMsINC code: MMs00709535
Type: Neutral
Formula: C15H25FN2
SMILES:   Fc1cc(ccc1)CN(CCN(CC)CC)CC
InChI:   InChI=1/C15H25FN2/c1-4-17(5-2)10-11-18(6-3)13-14-8-7-9-15(16)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.377 g/mol  logS: -2.43083  SlogP: 3.2558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214774  Sterimol/B1: 2.28415  Sterimol/B2: 4.63963  Sterimol/B3: 5.98459
  Sterimol/B4: 6.66115  Sterimol/L: 12.7735 
 
 Surface and Volume Properties
  Accessible surface: 532.469  Positive charged surface: 365.691  Negative charged surface: 166.777  Volume: 276.25
  Hydrophobic surface: 458.273  Hydrophilic surface: 74.196
 
 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


MMs00709536
CHEMBRIDGE-ZINC02464012