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PUBCHEM-ZINC01996730

 MMsINC code: MMs02839628
Type: Neutral
Formula: C20H24N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)CC1CCCN(C1)CC
InChI:   InChI=1/C20H24N2/c1-2-21-13-7-8-16(14-21)15-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,16H,2,7-8,13-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -4.26928  SlogP: 4.7928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854809  Sterimol/B1: 2.96911  Sterimol/B2: 4.26656  Sterimol/B3: 5.3296
  Sterimol/B4: 6.56926  Sterimol/L: 14.9002 
 
 Surface and Volume Properties
  Accessible surface: 551.706  Positive charged surface: 363.933  Negative charged surface: 176.134  Volume: 312.75
  Hydrophobic surface: 527.723  Hydrophilic surface: 23.983
 
 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


MMs02839629
PUBCHEM-ZINC01996730