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PUBCHEM-ZINC03739598

 MMsINC code: MMs03065879
Type: Neutral
Formula: C19H21BrN2
SMILES:   Brc1ccccc1-c1[nH]c2c(cc(cc2)C)c1CCCCN
InChI:   InChI=1/C19H21BrN2/c1-13-9-10-18-16(12-13)14(6-4-5-11-21)19(22-18)15-7-2-3-8-17(15)20/h2-3,7-10,12,22H,4-6,11,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.295 g/mol  logS: -5.7642  SlogP: 5.18719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119582  Sterimol/B1: 3.91518  Sterimol/B2: 4.7159  Sterimol/B3: 5.96521
  Sterimol/B4: 6.00325  Sterimol/L: 14.3888 
 
 Surface and Volume Properties
  Accessible surface: 595.439  Positive charged surface: 358.416  Negative charged surface: 234.229  Volume: 326.75
  Hydrophobic surface: 505.707  Hydrophilic surface: 89.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065880
PUBCHEM-ZINC03739598