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PUBCHEM-ZINC05509499

 MMsINC code: MMs03291369
Type: Neutral
Formula: C18H20N2O3
SMILES:   Oc1ccc(N(CC)CC)cc1\C=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C18H20N2O3/c1-3-20(4-2)16-8-9-17(21)14(11-16)12-19-15-7-5-6-13(10-15)18(22)23/h5-12,21H,3-4H2,1-2H3,(H,22,23)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.4989  SlogP: 3.6872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551917  Sterimol/B1: 2.6612  Sterimol/B2: 4.57465  Sterimol/B3: 4.68182
  Sterimol/B4: 5.57058  Sterimol/L: 18.2067 
 
 Surface and Volume Properties
  Accessible surface: 581.607  Positive charged surface: 380.563  Negative charged surface: 201.045  Volume: 312.125
  Hydrophobic surface: 377.385  Hydrophilic surface: 204.222
 
 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


MMs03291370
PUBCHEM-ZINC05509499