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PUBCHEM-ZINC05342252

 MMsINC code: MMs03244818
Type: Neutral
Formula: C10H14BrN
SMILES:   BrC(CN(C)C)c1ccccc1
InChI:   InChI=1/C10H14BrN/c1-12(2)8-10(11)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.133 g/mol  logS: -2.34986  SlogP: 2.7797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812635  Sterimol/B1: 2.56265  Sterimol/B2: 2.67901  Sterimol/B3: 4.76873
  Sterimol/B4: 5.24357  Sterimol/L: 12.3079 
 
 Surface and Volume Properties
  Accessible surface: 408.148  Positive charged surface: 253.414  Negative charged surface: 154.734  Volume: 203.125
  Hydrophobic surface: 333.077  Hydrophilic surface: 75.071
 
 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


MMs03244819
PUBCHEM-ZINC05342252