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ENAMINE-ZINC06509730

 MMsINC code: MMs01666152
Type: Neutral
Formula: C17H19BrFN3O2
SMILES:   Brc1cc(F)ccc1Oc1ncccc1C(=O)NCCCN(C)C
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(19)11-14(15)18/h3,5-8,11H,4,9-10H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=64.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.26 g/mol  logS: -3.85187  SlogP: 3.457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420902  Sterimol/B1: 2.90978  Sterimol/B2: 4.27845  Sterimol/B3: 5.32039
  Sterimol/B4: 5.70687  Sterimol/L: 19.1883 
 
 Surface and Volume Properties
  Accessible surface: 630.742  Positive charged surface: 408.567  Negative charged surface: 222.175  Volume: 333.5
  Hydrophobic surface: 585.911  Hydrophilic surface: 44.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01666153
ENAMINE-ZINC06509730