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ENAMINE-ZINC07191859

 MMsINC code: MMs01724334
Type: Ionized
Formula: C21H23BrN3O+
SMILES:   BrC=1C=CC=2N(C=1)C(=O)C=C(N=2)C[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H22BrN3O/c22-18-6-7-20-23-19(13-21(26)25(20)14-18)15-24-10-8-17(9-11-24)12-16-4-2-1-3-5-16/h1-7,13-14,17H,8-12,15H2/p+1

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Potential Energy
Epot(MMFF94)=44.7201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.339 g/mol  logS: -5.59075  SlogP: 2.56357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104741  Sterimol/B1: 3.02974  Sterimol/B2: 3.76605  Sterimol/B3: 5.22232
  Sterimol/B4: 6.72933  Sterimol/L: 18.0143 
 
 Surface and Volume Properties
  Accessible surface: 651.987  Positive charged surface: 370.624  Negative charged surface: 281.363  Volume: 371.25
  Hydrophobic surface: 577.817  Hydrophilic surface: 74.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01724333
ENAMINE-ZINC07191859