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ENAMINE-ZINC03304451

 MMsINC code: MMs01360289
Type: Neutral
Formula: C23H22N2O5
SMILES:   O(C(=O)c1ccc(cc1)\C=C\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C
InChI:   InChI=1/C23H22N2O5/c1-29-22(27)16-10-7-15(8-11-16)9-12-21(26)25-20(23(28)30-2)13-17-14-24-19-6-4-3-5-18(17)19/h3-12,14,20,24H,13H2,1-2H3,(H,25,26)/b12-9+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -4.946  SlogP: 2.86817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709712  Sterimol/B1: 2.38557  Sterimol/B2: 5.28702  Sterimol/B3: 6.25314
  Sterimol/B4: 6.88556  Sterimol/L: 18.4815 
 
 Surface and Volume Properties
  Accessible surface: 708.259  Positive charged surface: 452.183  Negative charged surface: 253.634  Volume: 386
  Hydrophobic surface: 558.586  Hydrophilic surface: 149.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.