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ASINEX-ZINC04487141

 MMsINC code: MMs00340718
Type: Neutral
Formula: C22H21FN2O5
SMILES:   Fc1ccc(cc1)CNC(=O)C=1C(=O)N(c2c(cc(OC)c(OC)c2)C=1O)CC=C
InChI:   InChI=1/C22H21FN2O5/c1-4-9-25-16-11-18(30-3)17(29-2)10-15(16)20(26)19(22(25)28)21(27)24-12-13-5-7-14(23)8-6-13/h4-8,10-11,26H,1,9,12H2,2-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.417 g/mol  logS: -4.62531  SlogP: 3.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788253  Sterimol/B1: 2.4124  Sterimol/B2: 3.77767  Sterimol/B3: 4.52177
  Sterimol/B4: 11.2508  Sterimol/L: 17.9112 
 
 Surface and Volume Properties
  Accessible surface: 684.535  Positive charged surface: 439.075  Negative charged surface: 245.46  Volume: 373.75
  Hydrophobic surface: 511.951  Hydrophilic surface: 172.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.