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PUBCHEM-ZINC06620758

 MMsINC code: MMs03823372
Type: Neutral
Formula: C14H18FN3
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CNCCCC
InChI:   InChI=1/C14H18FN3/c1-2-3-8-16-9-12-10-17-18-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=31.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.317 g/mol  logS: -3.29578  SlogP: 3.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637238  Sterimol/B1: 2.3381  Sterimol/B2: 3.70601  Sterimol/B3: 5.13096
  Sterimol/B4: 6.45334  Sterimol/L: 13.7932 
 
 Surface and Volume Properties
  Accessible surface: 493.685  Positive charged surface: 331.536  Negative charged surface: 162.149  Volume: 252.875
  Hydrophobic surface: 391.772  Hydrophilic surface: 101.913
 
 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


MMs03823373
PUBCHEM-ZINC06620758