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PUBCHEM-ZINC02101613

 MMsINC code: MMs02872590
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(C)c1cc(ccc1)C(=O)NN\C(=C/C)\c1ccc(OC)cc1
InChI:   InChI=1/C18H20N2O3/c1-4-17(13-8-10-15(22-2)11-9-13)19-20-18(21)14-6-5-7-16(12-14)23-3/h4-12,19H,1-3H3,(H,20,21)/b17-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.67569  SlogP: 2.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00571782  Sterimol/B1: 2.39621  Sterimol/B2: 2.57041  Sterimol/B3: 2.71285
  Sterimol/B4: 6.50867  Sterimol/L: 19.7522 
 
 Surface and Volume Properties
  Accessible surface: 571.74  Positive charged surface: 375.42  Negative charged surface: 196.32  Volume: 307.875
  Hydrophobic surface: 487.253  Hydrophilic surface: 84.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.