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PUBCHEM-ZINC05529303

 MMsINC code: MMs03299169
Type: Neutral
Formula: C20H20N2O3
SMILES:   Oc1ccc(\N=C\C=C/2\N(c3c(cccc3)C\2(C)C)C)cc1C(O)=O
InChI:   InChI=1/C20H20N2O3/c1-20(2)15-6-4-5-7-16(15)22(3)18(20)10-11-21-13-8-9-17(23)14(12-13)19(24)25/h4-12,23H,1-3H3,(H,24,25)/b18-10+,21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.0297  SlogP: 4.1042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533404  Sterimol/B1: 2.26563  Sterimol/B2: 3.27296  Sterimol/B3: 4.85476
  Sterimol/B4: 5.9212  Sterimol/L: 17.9354 
 
 Surface and Volume Properties
  Accessible surface: 589.936  Positive charged surface: 364.083  Negative charged surface: 225.853  Volume: 329.5
  Hydrophobic surface: 408.207  Hydrophilic surface: 181.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03299170
PUBCHEM-ZINC05529303