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ENAMINE-ZINC03888712

 MMsINC code: MMs01529762
Type: Tautomer
Formula: C13H18N2
SMILES:   n1(c2c(cccc2)c(C)c1C)CCCN
InChI:   InChI=1/C13H18N2/c1-10-11(2)15(9-5-8-14)13-7-4-3-6-12(10)13/h3-4,6-7H,5,8-9,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.93578  SlogP: 2.87334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794338  Sterimol/B1: 2.70559  Sterimol/B2: 2.78625  Sterimol/B3: 3.45132
  Sterimol/B4: 7.78008  Sterimol/L: 12.4959 
 
 Surface and Volume Properties
  Accessible surface: 443.403  Positive charged surface: 296.146  Negative charged surface: 141.452  Volume: 222.875
  Hydrophobic surface: 370.921  Hydrophilic surface: 72.482
 
 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:


MMs01529761
ENAMINE-ZINC03888712