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NCID-ZINC01729529

 MMsINC code: MMs02352632
Type: Neutral
Formula: C26H32BrNO
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)CN(CCCCC)CCCCC)cccc2
InChI:   InChI=1/C26H32BrNO/c1-3-5-9-15-28(16-10-6-4-2)19-26(29)21-14-13-20-18-25(27)23-12-8-7-11-22(23)24(20)17-21/h7-8,11-14,17-18H,3-6,9-10,15-16,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.452 g/mol  logS: -9.55267  SlogP: 7.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717908  Sterimol/B1: 2.04086  Sterimol/B2: 3.77675  Sterimol/B3: 4.78348
  Sterimol/B4: 12.8589  Sterimol/L: 18.6619 
 
 Surface and Volume Properties
  Accessible surface: 769.859  Positive charged surface: 454.324  Negative charged surface: 294.789  Volume: 442.375
  Hydrophobic surface: 696.547  Hydrophilic surface: 73.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02352633
NCID-ZINC01729529