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PUBCHEM-ZINC03743187

 MMsINC code: MMs03067525
Type: Neutral
Formula: C20H23BrN2O2
SMILES:   Brc1cc(ccc1)C(N1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H23BrN2O2/c1-22(2)17-10-8-14(9-11-17)19(15-5-3-6-16(21)13-15)23-12-4-7-18(23)20(24)25/h3,5-6,8-11,13,18-19H,4,7,12H2,1-2H3,(H,24,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.32 g/mol  logS: -4.59025  SlogP: 4.249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158443  Sterimol/B1: 3.01871  Sterimol/B2: 5.76279  Sterimol/B3: 6.19981
  Sterimol/B4: 6.49753  Sterimol/L: 14.9539 
 
 Surface and Volume Properties
  Accessible surface: 602.951  Positive charged surface: 391.732  Negative charged surface: 211.219  Volume: 357.625
  Hydrophobic surface: 543.461  Hydrophilic surface: 59.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.