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ENAMINE-ZINC06589358

 MMsINC code: MMs01680416
Type: Tautomer
Formula: C19H20N2O3
SMILES:   o1cccc1C(N(C)C)CNC(=O)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C19H20N2O3/c1-21(2)16(18-8-5-9-24-18)12-20-19(23)15-10-13-6-3-4-7-14(13)11-17(15)22/h3-11,16,22H,12H2,1-2H3,(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.4643  SlogP: 3.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517638  Sterimol/B1: 2.28942  Sterimol/B2: 3.87838  Sterimol/B3: 4.07156
  Sterimol/B4: 7.7246  Sterimol/L: 17.5009 
 
 Surface and Volume Properties
  Accessible surface: 588.377  Positive charged surface: 375.148  Negative charged surface: 202.225  Volume: 317.125
  Hydrophobic surface: 511.166  Hydrophilic surface: 77.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01680415
ENAMINE-ZINC06589358