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PUBCHEM-ZINC05882814

 MMsINC code: MMs03427206
Type: Tautomer
Formula: C18H24N2O2
SMILES:   O(C(=O)c1c(C)c([nH]c1C)CC1=NC(=C)C(CC)=C1C)CC
InChI:   InChI=1/C18H24N2O2/c1-7-14-10(3)15(19-12(14)5)9-16-11(4)17(13(6)20-16)18(21)22-8-2/h20H,5,7-9H2,1-4,6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.39053  SlogP: 4.04551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118945  Sterimol/B1: 2.89712  Sterimol/B2: 4.07887  Sterimol/B3: 4.79707
  Sterimol/B4: 6.66959  Sterimol/L: 15.7328 
 
 Surface and Volume Properties
  Accessible surface: 607.769  Positive charged surface: 401.092  Negative charged surface: 206.678  Volume: 318.875
  Hydrophobic surface: 459.07  Hydrophilic surface: 148.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03427205
PUBCHEM-ZINC05882814