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PUBCHEM-ZINC06381273

 MMsINC code: MMs03695588
Type: Neutral
Formula: C21H29NO
SMILES:   OC(CCC)CN(Cc1c2c(c3CCCCc3c1)cccc2)C
InChI:   InChI=1/C21H29NO/c1-3-8-18(23)15-22(2)14-17-13-16-9-4-5-10-19(16)21-12-7-6-11-20(17)21/h6-7,11-13,18,23H,3-5,8-10,14-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.85211  SlogP: 4.57774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505544  Sterimol/B1: 2.76791  Sterimol/B2: 4.10849  Sterimol/B3: 4.33596
  Sterimol/B4: 6.35218  Sterimol/L: 18.0233 
 
 Surface and Volume Properties
  Accessible surface: 591.187  Positive charged surface: 435.563  Negative charged surface: 146.432  Volume: 340.875
  Hydrophobic surface: 530.613  Hydrophilic surface: 60.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03695589
PUBCHEM-ZINC06381273