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SPECS-ZINC00703362

 MMsINC code: MMs03934274
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)=105.012 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: 0.20424  Sterimol/B1: 2.95393  Sterimol/B2: 6.11156  Sterimol/B3: 6.32433
  Sterimol/B4: 9.10972  Sterimol/L: 15.2045 
 
 Surface and Volume Properties
  Accessible surface: 688.492  Positive charged surface: 422.664  Negative charged surface: 265.828  Volume: 400.5
  Hydrophobic surface: 547.447  Hydrophilic surface: 141.045
 
 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