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AURORAFEINCHEMIE-ZINC03944973

 MMsINC code: MMs00458143
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(C)C1C2C(Nc3c1cc(OCC)cc3)CC(=N)C=C2
InChI:   InChI=1/C16H20N2O2/c1-3-20-11-5-7-14-13(9-11)16(19-2)12-6-4-10(17)8-15(12)18-14/h4-7,9,12,15-18H,3,8H2,1-2H3/b17-10-/t12-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.64914  SlogP: 3.25827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264266  Sterimol/B1: 2.7352  Sterimol/B2: 3.10984  Sterimol/B3: 4.84829
  Sterimol/B4: 5.54153  Sterimol/L: 16.3983 
 
 Surface and Volume Properties
  Accessible surface: 513.388  Positive charged surface: 361.711  Negative charged surface: 151.677  Volume: 271.625
  Hydrophobic surface: 385.512  Hydrophilic surface: 127.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.