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ASINEX-ZINC02880322

 MMsINC code: MMs00280038
Type: Tautomer
Formula: C21H24N2O4
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCOC
InChI:   InChI=1/C21H24N2O4/c1-15-4-8-17(9-5-15)20(24)23-19(21(25)22-12-13-26-2)14-16-6-10-18(27-3)11-7-16/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H,23,24)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.70979  SlogP: 2.53712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600872  Sterimol/B1: 2.04269  Sterimol/B2: 3.00499  Sterimol/B3: 4.14393
  Sterimol/B4: 11.4575  Sterimol/L: 17.017 
 
 Surface and Volume Properties
  Accessible surface: 661.09  Positive charged surface: 458.566  Negative charged surface: 202.524  Volume: 365.625
  Hydrophobic surface: 586.734  Hydrophilic surface: 74.356
 
 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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Parent related molecule:


MMs00280037
ASINEX-ZINC02880322