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ENAMINE-ZINC03251090

 MMsINC code: MMs01330705
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1)\C=N\NC(=O)c1ccc(cc1C)C
InChI:   InChI=1/C25H24N2O4/c1-17-4-13-23(18(2)14-17)24(28)27-26-15-19-7-11-22(12-8-19)31-16-20-5-9-21(10-6-20)25(29)30-3/h4-15H,16H2,1-3H3,(H,27,28)/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.686  SlogP: 4.69934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128657  Sterimol/B1: 3.2754  Sterimol/B2: 3.99375  Sterimol/B3: 4.728
  Sterimol/B4: 5.17099  Sterimol/L: 26.5793 
 
 Surface and Volume Properties
  Accessible surface: 769.221  Positive charged surface: 482.594  Negative charged surface: 286.627  Volume: 411.375
  Hydrophobic surface: 655.068  Hydrophilic surface: 114.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01330706
ENAMINE-ZINC03251090