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ENAMINE-ZINC04931549

 MMsINC code: MMs01565999
Type: Neutral
Formula: C12H22BrNP+
SMILES:   BrC12CC3([P+](N)(C)C)CC(C1)CC(C3)C2
InChI:   InChI=1/C12H22BrNP/c1-15(2,14)12-6-9-3-10(7-12)5-11(13,4-9)8-12/h9-10H,3-8,14H2,1-2H3/q+1/t9-,10+,11+,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.193 g/mol  logS: -2.42406  SlogP: 4.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358506  Sterimol/B1: 3.35836  Sterimol/B2: 3.40537  Sterimol/B3: 4.50695
  Sterimol/B4: 5.35737  Sterimol/L: 10.3257 
 
 Surface and Volume Properties
  Accessible surface: 432.255  Positive charged surface: 279.039  Negative charged surface: 153.216  Volume: 251
  Hydrophobic surface: 269.472  Hydrophilic surface: 162.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.