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CHEMDIV-ZINC04179285

 MMsINC code: MMs00931097
Type: Neutral
Formula: C20H25N2+
SMILES:   [NH+](Cc1c2c(n(c1)Cc1ccccc1)cccc2)(CC)CC
InChI:   InChI=1/C20H24N2/c1-3-21(4-2)15-18-16-22(14-17-10-6-5-7-11-17)20-13-9-8-12-19(18)20/h5-13,16H,3-4,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -3.83817  SlogP: 3.6471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933645  Sterimol/B1: 2.0029  Sterimol/B2: 2.80181  Sterimol/B3: 4.9954
  Sterimol/B4: 8.49989  Sterimol/L: 16.433 
 
 Surface and Volume Properties
  Accessible surface: 576.307  Positive charged surface: 379.423  Negative charged surface: 193.205  Volume: 328.25
  Hydrophobic surface: 508.686  Hydrophilic surface: 67.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00931098
CHEMDIV-ZINC04179285