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PUBCHEM-ZINC05599970

 MMsINC code: MMs03320128
Type: Neutral
Formula: C23H24BrNO
SMILES:   BrC=1c2c(cccc2)C(OC2CC3N(C(C2)CC3)C)c2c(C=1)cccc2
InChI:   InChI=1/C23H24BrNO/c1-25-16-10-11-17(25)14-18(13-16)26-23-19-7-3-2-6-15(19)12-22(24)20-8-4-5-9-21(20)23/h2-9,12,16-18,23H,10-11,13-14H2,1H3/t16-,17+,18+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.355 g/mol  logS: -6.03249  SlogP: 5.7197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294747  Sterimol/B1: 4.32104  Sterimol/B2: 4.92974  Sterimol/B3: 5.35221
  Sterimol/B4: 6.56915  Sterimol/L: 13.4032 
 
 Surface and Volume Properties
  Accessible surface: 573.936  Positive charged surface: 356.074  Negative charged surface: 217.862  Volume: 369.375
  Hydrophobic surface: 571.189  Hydrophilic surface: 2.7470000000001
 
 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


MMs03320129
PUBCHEM-ZINC05599970