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PUBCHEM-ZINC06488297

 MMsINC code: MMs03763038
Type: Neutral
Formula: C20H33N
SMILES:   N1(CC(CCC1)C)CC(Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C20H33N/c1-16-7-6-12-21(14-16)15-17(2)13-18-8-10-19(11-9-18)20(3,4)5/h8-11,16-17H,6-7,12-15H2,1-5H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.491 g/mol  logS: -4.69684  SlogP: 4.89457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621428  Sterimol/B1: 3.44007  Sterimol/B2: 3.50252  Sterimol/B3: 4.12357
  Sterimol/B4: 5.0179  Sterimol/L: 18.1706 
 
 Surface and Volume Properties
  Accessible surface: 591.183  Positive charged surface: 438.152  Negative charged surface: 153.031  Volume: 335.875
  Hydrophobic surface: 503  Hydrophilic surface: 88.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03763039
PUBCHEM-ZINC06488297