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NCID-ZINC01716334

 MMsINC code: MMs02341961
Type: Tautomer
Formula: C11H18N2
SMILES:   n1c(cccc1N(C)C)C(C)(C)C
InChI:   InChI=1/C11H18N2/c1-11(2,3)9-7-6-8-10(12-9)13(4)5/h6-8H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.279 g/mol  logS: -1.28411  SlogP: 2.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106695  Sterimol/B1: 2.20426  Sterimol/B2: 3.62002  Sterimol/B3: 4.87967
  Sterimol/B4: 5.28145  Sterimol/L: 11.6981 
 
 Surface and Volume Properties
  Accessible surface: 404.564  Positive charged surface: 311.849  Negative charged surface: 92.7149  Volume: 203.875
  Hydrophobic surface: 343.613  Hydrophilic surface: 60.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02341960
NCID-ZINC01716334