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PUBCHEM-ZINC06088073

 MMsINC code: MMs03534031
Type: Neutral
Formula: C18H18FN3
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CNCCc1ccccc1
InChI:   InChI=1/C18H18FN3/c19-17-8-6-15(7-9-17)18-16(13-21-22-18)12-20-11-10-14-4-2-1-3-5-14/h1-9,13,20H,10-12H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=58.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.361 g/mol  logS: -4.08095  SlogP: 3.81447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384956  Sterimol/B1: 2.54519  Sterimol/B2: 3.56196  Sterimol/B3: 5.29812
  Sterimol/B4: 6.33678  Sterimol/L: 15.1591 
 
 Surface and Volume Properties
  Accessible surface: 548.643  Positive charged surface: 324.681  Negative charged surface: 223.961  Volume: 295.75
  Hydrophobic surface: 469.385  Hydrophilic surface: 79.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03534032
PUBCHEM-ZINC06088073