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ENAMINE-ZINC06509730

 MMsINC code: MMs01666153
Type: Ionized
Formula: C17H20BrFN3O2+
SMILES:   Brc1cc(F)ccc1Oc1ncccc1C(=O)NCCC[NH+](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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5499 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: 0.0774597  Sterimol/B1: 2.2387  Sterimol/B2: 2.9747  Sterimol/B3: 6.62287
  Sterimol/B4: 7.45125  Sterimol/L: 17.6526 
 
 Surface and Volume Properties
  Accessible surface: 640.658  Positive charged surface: 417.401  Negative charged surface: 223.258  Volume: 340.125
  Hydrophobic surface: 538.772  Hydrophilic surface: 101.886
 
 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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Parent related molecule:


MMs01666152
ENAMINE-ZINC06509730