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ASINEX-ZINC02966082

 MMsINC code: MMs00282331
Type: Neutral
Formula: C16H20N2O2
SMILES:   O=C1N(CC(C1)C(=O)NCC=C)c1ccc(cc1)CC
InChI:   InChI=1/C16H20N2O2/c1-3-9-17-16(20)13-10-15(19)18(11-13)14-7-5-12(4-2)6-8-14/h3,5-8,13H,1,4,9-11H2,2H3,(H,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.92616  SlogP: 1.90407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242638  Sterimol/B1: 2.06424  Sterimol/B2: 3.17534  Sterimol/B3: 4.024
  Sterimol/B4: 5.05474  Sterimol/L: 19.2228 
 
 Surface and Volume Properties
  Accessible surface: 548.939  Positive charged surface: 350.334  Negative charged surface: 198.605  Volume: 280.125
  Hydrophobic surface: 389.493  Hydrophilic surface: 159.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.