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CHEMBRIDGE-ZINC02902521

 MMsINC code: MMs00739455
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(CCCC)c1ccc(cc1)C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C18H20N2O3/c1-2-3-12-23-16-10-8-14(9-11-16)18(22)20-19-13-15-6-4-5-7-17(15)21/h4-11,13,21H,2-3,12H2,1H3,(H,20,22)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -4.27078  SlogP: 3.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511842  Sterimol/B1: 2.38022  Sterimol/B2: 2.41173  Sterimol/B3: 3.21275
  Sterimol/B4: 6.13712  Sterimol/L: 21.4781 
 
 Surface and Volume Properties
  Accessible surface: 613.082  Positive charged surface: 393.508  Negative charged surface: 219.574  Volume: 313.125
  Hydrophobic surface: 479.233  Hydrophilic surface: 133.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.