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ENAMINE-ZINC03430116

 MMsINC code: MMs01436994
Type: Ionized
Formula: C17H20BrFN3O2+
SMILES:   Brc1cc(F)c(Oc2ncccc2C(=O)NCCC[NH+](C)C)cc1
InChI:   InChI=1/C17H19BrFN3O2/c1-22(2)10-4-9-20-16(23)13-5-3-8-21-17(13)24-15-7-6-12(18)11-14(15)19/h3,5-8,11H,4,9-10H2,1-2H3,(H,20,23)/p+1

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Potential Energy
Epot(MMFF94)=52.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.268 g/mol  logS: -3.82748  SlogP: 2.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07308  Sterimol/B1: 3.78965  Sterimol/B2: 3.87891  Sterimol/B3: 4.27796
  Sterimol/B4: 6.92135  Sterimol/L: 19.1155 
 
 Surface and Volume Properties
  Accessible surface: 651.557  Positive charged surface: 420.816  Negative charged surface: 230.741  Volume: 340.25
  Hydrophobic surface: 541.04  Hydrophilic surface: 110.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01436993
ENAMINE-ZINC03430116