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PUBCHEM-ZINC06576465

 MMsINC code: MMs03805756
Type: Neutral
Formula: C24H23NO
SMILES:   OCC(C(c1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2)CN
InChI:   InChI=1/C24H23NO/c25-15-19(16-26)24(22-13-5-9-17-7-1-3-11-20(17)22)23-14-6-10-18-8-2-4-12-21(18)23/h1-14,19,24,26H,15-16,25H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.454 g/mol  logS: -6.38328  SlogP: 4.6921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364891  Sterimol/B1: 2.32891  Sterimol/B2: 3.34629  Sterimol/B3: 5.38595
  Sterimol/B4: 8.84338  Sterimol/L: 12.9141 
 
 Surface and Volume Properties
  Accessible surface: 582.882  Positive charged surface: 355.165  Negative charged surface: 214.367  Volume: 352.125
  Hydrophobic surface: 490.738  Hydrophilic surface: 92.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03805757
PUBCHEM-ZINC06576465