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SPECS-ZINC00703362

 MMsINC code: MMs03934275
Type: Tautomer
Formula: C25H21FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=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/h3-14,22,29H,2,15H2,1H3/b23-21-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.451 g/mol  logS: -5.04493  SlogP: 4.6032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262006  Sterimol/B1: 2.19421  Sterimol/B2: 4.47198  Sterimol/B3: 6.03334
  Sterimol/B4: 8.96127  Sterimol/L: 15.9624 
 
 Surface and Volume Properties
  Accessible surface: 653.992  Positive charged surface: 398.118  Negative charged surface: 255.873  Volume: 398.875
  Hydrophobic surface: 494.151  Hydrophilic surface: 159.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03934271
SPECS-ZINC00703362