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CHEMDIV-ZINC01128479

 MMsINC code: MMs00863071
Type: Neutral
Formula: C20H25N2+
SMILES:   [nH+]1c2c(n(Cc3ccccc3C)c1CC(C)(C)C)cccc2
InChI:   InChI=1/C20H24N2/c1-15-9-5-6-10-16(15)14-22-18-12-8-7-11-17(18)21-19(22)13-20(2,3)4/h5-12H,13-14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -5.65574  SlogP: 4.66709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215544  Sterimol/B1: 2.02306  Sterimol/B2: 2.84367  Sterimol/B3: 6.82857
  Sterimol/B4: 8.84587  Sterimol/L: 13.2458 
 
 Surface and Volume Properties
  Accessible surface: 561.387  Positive charged surface: 356.798  Negative charged surface: 204.589  Volume: 326
  Hydrophobic surface: 493.014  Hydrophilic surface: 68.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00863072
CHEMDIV-ZINC01128479