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AURORAFEINCHEMIE-ZINC04701481

 MMsINC code: MMs00470292
Type: Tautomer
Formula: C19H18N2O2
SMILES:   OC=1c2c(N(C)C(=O)C=1/C(=N/Cc1ccccc1)/C)cccc2
InChI:   InChI=1/C19H18N2O2/c1-13(20-12-14-8-4-3-5-9-14)17-18(22)15-10-6-7-11-16(15)21(2)19(17)23/h3-11,22H,12H2,1-2H3/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -3.99425  SlogP: 3.8596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214443  Sterimol/B1: 2.20493  Sterimol/B2: 2.42411  Sterimol/B3: 6.6035
  Sterimol/B4: 6.98333  Sterimol/L: 14.7061 
 
 Surface and Volume Properties
  Accessible surface: 541.209  Positive charged surface: 328.658  Negative charged surface: 212.551  Volume: 304.5
  Hydrophobic surface: 481.476  Hydrophilic surface: 59.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00470291
AURORAFEINCHEMIE-ZINC04701481