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PUBCHEM-ZINC03634091

 MMsINC code: MMs03028698
Type: Neutral
Formula: C23H26BrNO
SMILES:   Brc1cc2c(CCc3c(cccc3)C2OC2CC3N(C(C2)CC3)C)cc1
InChI:   InChI=1/C23H26BrNO/c1-25-18-10-11-19(25)14-20(13-18)26-23-21-5-3-2-4-15(21)6-7-16-8-9-17(24)12-22(16)23/h2-5,8-9,12,18-20,23H,6-7,10-11,13-14H2,1H3/t18-,19+,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.371 g/mol  logS: -6.20782  SlogP: 5.37434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174021  Sterimol/B1: 2.54727  Sterimol/B2: 4.99064  Sterimol/B3: 6.33523
  Sterimol/B4: 7.34403  Sterimol/L: 13.1024 
 
 Surface and Volume Properties
  Accessible surface: 579.722  Positive charged surface: 350.403  Negative charged surface: 229.319  Volume: 369.25
  Hydrophobic surface: 576.361  Hydrophilic surface: 3.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03028699
PUBCHEM-ZINC03634091