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PUBCHEM-ZINC02032839

 MMsINC code: MMs02859600
Type: Neutral
Formula: C18H26N2
SMILES:   n1(c2c(CCCC2(CCN(C)C)C)c2c1cccc2)C
InChI:   InChI=1/C18H26N2/c1-18(12-13-19(2)3)11-7-9-15-14-8-5-6-10-16(14)20(4)17(15)18/h5-6,8,10H,7,9,11-13H2,1-4H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.42 g/mol  logS: -2.83359  SlogP: 4.08317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130408  Sterimol/B1: 2.00398  Sterimol/B2: 4.58836  Sterimol/B3: 5.42027
  Sterimol/B4: 5.85136  Sterimol/L: 15.1702 
 
 Surface and Volume Properties
  Accessible surface: 515.086  Positive charged surface: 398.055  Negative charged surface: 112.036  Volume: 296.875
  Hydrophobic surface: 494.89  Hydrophilic surface: 20.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02859601
PUBCHEM-ZINC02032839