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PUBCHEM-ZINC06294617

 MMsINC code: MMs03663003
Type: Tautomer
Formula: C19H28N2
SMILES:   [nH]1c(C)c(CC)c(CC)c1\C=C/1\N=C(C)C(CC)=C\1CC
InChI:   InChI=1/C19H28N2/c1-7-14-12(5)20-18(16(14)9-3)11-19-17(10-4)15(8-2)13(6)21-19/h11,20H,7-10H2,1-6H3/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -4.3432  SlogP: 5.37986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926184  Sterimol/B1: 3.30916  Sterimol/B2: 3.8691  Sterimol/B3: 4.54847
  Sterimol/B4: 5.64788  Sterimol/L: 14.8105 
 
 Surface and Volume Properties
  Accessible surface: 542.111  Positive charged surface: 367.023  Negative charged surface: 175.088  Volume: 320.125
  Hydrophobic surface: 427.204  Hydrophilic surface: 114.907
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03663001
PUBCHEM-ZINC06294617