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PUBCHEM-ZINC05510666

 MMsINC code: MMs03291954
Type: Neutral
Formula: C23H35NO2
SMILES:   Oc1cc2c(CC3N(CCC2(C)C3(CCC(=O)CCCCC)C)C)cc1
InChI:   InChI=1/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.538 g/mol  logS: -4.32804  SlogP: 4.84597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727784  Sterimol/B1: 3.59392  Sterimol/B2: 4.53674  Sterimol/B3: 4.56537
  Sterimol/B4: 5.06908  Sterimol/L: 20.1039 
 
 Surface and Volume Properties
  Accessible surface: 634.696  Positive charged surface: 475.643  Negative charged surface: 159.053  Volume: 380
  Hydrophobic surface: 504.498  Hydrophilic surface: 130.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03291955
PUBCHEM-ZINC05510666