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NCID-ZINC05665227

 MMsINC code: MMs02485690
Type: Neutral
Formula: C18H26BrNO
SMILES:   Brc1ccc(cc1)\C=C/C(=O)C(CCCCC)CN(C)C
InChI:   InChI=1/C18H26BrNO/c1-4-5-6-7-16(14-20(2)3)18(21)13-10-15-8-11-17(19)12-9-15/h8-13,16H,4-7,14H2,1-3H3/b13-10-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.316 g/mol  logS: -5.32846  SlogP: 4.7895  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128988  Sterimol/B1: 2.17439  Sterimol/B2: 4.03785  Sterimol/B3: 4.77668
  Sterimol/B4: 7.92844  Sterimol/L: 16.3634 
 
 Surface and Volume Properties
  Accessible surface: 610.243  Positive charged surface: 398.015  Negative charged surface: 212.229  Volume: 337.25
  Hydrophobic surface: 578.927  Hydrophilic surface: 31.316
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02485691
NCID-ZINC05665227