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CHEMBRIDGE-ZINC02906467

 MMsINC code: MMs00740399
Type: Neutral
Formula: C21H23BrN2O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)NCCCCc2ccccc2)cc1
InChI:   InChI=1/C21H23BrN2O2/c22-18-9-11-19(12-10-18)24-15-17(14-20(24)25)21(26)23-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13-15H2,(H,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.331 g/mol  logS: -5.07754  SlogP: 3.94107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251611  Sterimol/B1: 3.16463  Sterimol/B2: 3.48799  Sterimol/B3: 4.2216
  Sterimol/B4: 5.00145  Sterimol/L: 23.7614 
 
 Surface and Volume Properties
  Accessible surface: 689.729  Positive charged surface: 382.053  Negative charged surface: 307.675  Volume: 371.875
  Hydrophobic surface: 614.133  Hydrophilic surface: 75.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.