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ACDBLOCKS-ZINC03732478

 MMsINC code: MMs00001534
Type: Tautomer
Formula: C11H16N2
SMILES:   n1c(cccc1C)CC1NCCC1
InChI:   InChI=1/C11H16N2/c1-9-4-2-5-11(13-9)8-10-6-3-7-12-10/h2,4-5,10,12H,3,6-8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -0.9474  SlogP: 1.68449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127497  Sterimol/B1: 2.29478  Sterimol/B2: 3.69298  Sterimol/B3: 3.7293
  Sterimol/B4: 6.08403  Sterimol/L: 12.0244 
 
 Surface and Volume Properties
  Accessible surface: 406.99  Positive charged surface: 298.774  Negative charged surface: 108.217  Volume: 193.75
  Hydrophobic surface: 385.781  Hydrophilic surface: 21.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00001533
ACDBLOCKS-ZINC03732478