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CHEMDIV-ZINC01890075

 MMsINC code: MMs00869156
Type: Neutral
Formula: C23H21BrN2O2
SMILES:   Brc1c2c3C(c4c(cccc4)C2=O)=C(NC2CCCCC2)C(=O)N(c3cc1)C
InChI:   InChI=1/C23H21BrN2O2/c1-26-17-12-11-16(24)19-20(17)18(14-9-5-6-10-15(14)22(19)27)21(23(26)28)25-13-7-3-2-4-8-13/h5-6,9-13,25H,2-4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.337 g/mol  logS: -6.70802  SlogP: 4.46889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923109  Sterimol/B1: 2.03991  Sterimol/B2: 3.01926  Sterimol/B3: 4.47392
  Sterimol/B4: 10.7594  Sterimol/L: 15.3207 
 
 Surface and Volume Properties
  Accessible surface: 590.235  Positive charged surface: 361.585  Negative charged surface: 228.649  Volume: 371.75
  Hydrophobic surface: 530.087  Hydrophilic surface: 60.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.