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PUBCHEM-ZINC02023160

 MMsINC code: MMs02857152
Type: Neutral
Formula: C20H26N2
SMILES:   N(CCCC1(c2c(N(C1)C)cccc2)c1ccccc1)(C)C
InChI:   InChI=1/C20H26N2/c1-21(2)15-9-14-20(17-10-5-4-6-11-17)16-22(3)19-13-8-7-12-18(19)20/h4-8,10-13H,9,14-16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.31461  SlogP: 3.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215731  Sterimol/B1: 2.35169  Sterimol/B2: 5.24221  Sterimol/B3: 6.47147
  Sterimol/B4: 6.51241  Sterimol/L: 14.4087 
 
 Surface and Volume Properties
  Accessible surface: 556.845  Positive charged surface: 431.044  Negative charged surface: 125.801  Volume: 323.625
  Hydrophobic surface: 540.648  Hydrophilic surface: 16.197
 
 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


MMs02857153
PUBCHEM-ZINC02023160