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SPECS-ZINC00703362

 MMsINC code: MMs03934271
Type: Neutral
Formula: C25H21FN2O4
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cc(OCC)ccc1
InChI:   InChI=1/C25H21FN2O4/c1-2-32-20-7-3-6-18(13-20)22-21(23(29)17-8-10-19(26)11-9-17)24(30)25(31)28(22)15-16-5-4-12-27-14-16/h3-14,21-22H,2,15H2,1H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.451 g/mol  logS: -4.94327  SlogP: 4.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238117  Sterimol/B1: 2.80247  Sterimol/B2: 5.19013  Sterimol/B3: 6.51531
  Sterimol/B4: 9.8102  Sterimol/L: 15.9333 
 
 Surface and Volume Properties
  Accessible surface: 694.237  Positive charged surface: 397.846  Negative charged surface: 296.391  Volume: 402.375
  Hydrophobic surface: 555.527  Hydrophilic surface: 138.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03934272
SPECS-ZINC00703362


MMs03934273
SPECS-ZINC00703362


MMs03934274
SPECS-ZINC00703362


MMs03934275
SPECS-ZINC00703362