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PUBCHEM-ZINC02008182

 MMsINC code: MMs02847534
Type: Neutral
Formula: C20H26N2
SMILES:   N(CCN1CC(c2c1cccc2)(CC)c1ccccc1)(C)C
InChI:   InChI=1/C20H26N2/c1-4-20(17-10-6-5-7-11-17)16-22(15-14-21(2)3)19-13-9-8-12-18(19)20/h5-13H,4,14-16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.7535  SlogP: 3.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16533  Sterimol/B1: 2.52954  Sterimol/B2: 5.60545  Sterimol/B3: 6.03798
  Sterimol/B4: 6.73239  Sterimol/L: 13.7861 
 
 Surface and Volume Properties
  Accessible surface: 565.286  Positive charged surface: 411.008  Negative charged surface: 154.278  Volume: 320.125
  Hydrophobic surface: 535.273  Hydrophilic surface: 30.013
 
 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


MMs02847535
PUBCHEM-ZINC02008182