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ENAMINE-ZINC05704777

 MMsINC code: MMs01636852
Type: Tautomer
Formula: C20H24N2O3
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C20H24N2O3/c1-24-17-9-6-16(7-10-17)8-11-20(23)21-15-18(19-5-4-14-25-19)22-12-2-3-13-22/h4-11,14,18H,2-3,12-13,15H2,1H3,(H,21,23)/b11-8+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.05695  SlogP: 3.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370976  Sterimol/B1: 3.17795  Sterimol/B2: 3.90819  Sterimol/B3: 4.06959
  Sterimol/B4: 5.89496  Sterimol/L: 19.3566 
 
 Surface and Volume Properties
  Accessible surface: 644.307  Positive charged surface: 419.94  Negative charged surface: 224.367  Volume: 343.25
  Hydrophobic surface: 583.398  Hydrophilic surface: 60.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01636851
ENAMINE-ZINC05704777