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CHEMBRIDGE-ZINC05006339

 MMsINC code: MMs00825230
Type: Neutral
Formula: C18H24BrNO
SMILES:   Brc1cc(ccc1OC)CNC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H24BrNO/c1-21-17-3-2-12(7-16(17)19)11-20-18-8-13-4-14(9-18)6-15(5-13)10-18/h2-3,7,13-15,20H,4-6,8-11H2,1H3/t13-,14+,15-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.3 g/mol  logS: -5.09263  SlogP: 4.7825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805129  Sterimol/B1: 3.14256  Sterimol/B2: 3.54114  Sterimol/B3: 4.24272
  Sterimol/B4: 6.16416  Sterimol/L: 16.2319 
 
 Surface and Volume Properties
  Accessible surface: 550.724  Positive charged surface: 373.046  Negative charged surface: 177.677  Volume: 313
  Hydrophobic surface: 530.925  Hydrophilic surface: 19.799
 
 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


MMs00825231
CHEMBRIDGE-ZINC05006339