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CHEMDIV-ZINC06737431

 MMsINC code: MMs01005664
Type: Tautomer
Formula: C16H20N2
SMILES:   n1(c2c(cccc2)c(C=2CCNCC=2)c1C)CC
InChI:   InChI=1/C16H20N2/c1-3-18-12(2)16(13-8-10-17-11-9-13)14-6-4-5-7-15(14)18/h4-8,17H,3,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -2.49606  SlogP: 3.61272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120287  Sterimol/B1: 2.59308  Sterimol/B2: 2.78994  Sterimol/B3: 4.37317
  Sterimol/B4: 8.01741  Sterimol/L: 12.5915 
 
 Surface and Volume Properties
  Accessible surface: 484.933  Positive charged surface: 346.639  Negative charged surface: 133.722  Volume: 261.125
  Hydrophobic surface: 410.966  Hydrophilic surface: 73.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01005663
CHEMDIV-ZINC06737431