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PUBCHEM-ZINC05529198

 MMsINC code: MMs03299110
Type: Neutral
Formula: C22H21BrN2O
SMILES:   Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C22H21BrN2O/c1-15-6-5-11-25(14-15)22(26)19-13-21(16-7-4-8-17(23)12-16)24-20-10-3-2-9-18(19)20/h2-4,7-10,12-13,15H,5-6,11,14H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.327 g/mol  logS: -6.45505  SlogP: 5.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745442  Sterimol/B1: 3.70999  Sterimol/B2: 4.01004  Sterimol/B3: 6.15905
  Sterimol/B4: 8.19737  Sterimol/L: 15.8852 
 
 Surface and Volume Properties
  Accessible surface: 630.342  Positive charged surface: 332.903  Negative charged surface: 287.471  Volume: 363
  Hydrophobic surface: 563.143  Hydrophilic surface: 67.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.