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PUBCHEM-ZINC05311603

 MMsINC code: MMs03237354
Type: Neutral
Formula: C12H18BrN
SMILES:   BrC(CN(CC)CC)c1ccccc1
InChI:   InChI=1/C12H18BrN/c1-3-14(4-2)10-12(13)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.187 g/mol  logS: -3.00428  SlogP: 3.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891051  Sterimol/B1: 2.12877  Sterimol/B2: 2.52557  Sterimol/B3: 5.44213
  Sterimol/B4: 5.49272  Sterimol/L: 13.3329 
 
 Surface and Volume Properties
  Accessible surface: 449.576  Positive charged surface: 256.94  Negative charged surface: 192.636  Volume: 236.125
  Hydrophobic surface: 334.877  Hydrophilic surface: 114.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03237355
PUBCHEM-ZINC05311603