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ENAMINE-ZINC03217323

 MMsINC code: MMs01310991
Type: Tautomer
Formula: C18H20N2O3
SMILES:   O(C(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)C)C
InChI:   InChI=1/C18H20N2O3/c1-20(12-14-8-4-3-5-9-14)13-17(21)19-16-11-7-6-10-15(16)18(22)23-2/h3-11H,12-13H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.63449  SlogP: 2.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487536  Sterimol/B1: 2.07096  Sterimol/B2: 4.3148  Sterimol/B3: 5.01856
  Sterimol/B4: 6.10924  Sterimol/L: 17.7844 
 
 Surface and Volume Properties
  Accessible surface: 585.314  Positive charged surface: 405.804  Negative charged surface: 179.509  Volume: 309.625
  Hydrophobic surface: 520.19  Hydrophilic surface: 65.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01310990
ENAMINE-ZINC03217323