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ENAMINE-ZINC06351509

 MMsINC code: MMs01662179
Type: Tautomer
Formula: C15H24N2O3
SMILES:   O1CCN(CC1)C(CN)c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C15H24N2O3/c1-3-20-14-5-4-12(10-15(14)18-2)13(11-16)17-6-8-19-9-7-17/h4-5,10,13H,3,6-9,11,16H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.66714  SlogP: 1.5214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118345  Sterimol/B1: 2.96041  Sterimol/B2: 4.06971  Sterimol/B3: 4.178
  Sterimol/B4: 7.51221  Sterimol/L: 14.506 
 
 Surface and Volume Properties
  Accessible surface: 539.571  Positive charged surface: 453.207  Negative charged surface: 86.3645  Volume: 281.5
  Hydrophobic surface: 439.936  Hydrophilic surface: 99.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01662178
ENAMINE-ZINC06351509