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IBS-ZINC02116090

 MMsINC code: MMs01788774
Type: Neutral
Formula: C24H25FN4O6
SMILES:   Fc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OCC(=O)NC(CCCNC(N)=N)C(O)=O)
cc2
InChI:   InChI=1/C24H25FN4O6/c1-13-21(14-4-6-15(25)7-5-14)22(31)17-9-8-16(11-19(17)35-13)34-12-20(30)29-18(23(32)33)3-2-10-28-24(26)27/h4-9,11,18H,2-3,10,12H2,1H3,(H,29,30)(H,32,33)(H4,26,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.484 g/mol  logS: -5.80329  SlogP: 2.04347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271461  Sterimol/B1: 2.30684  Sterimol/B2: 5.35897  Sterimol/B3: 5.56455
  Sterimol/B4: 7.46018  Sterimol/L: 23.763 
 
 Surface and Volume Properties
  Accessible surface: 800.96  Positive charged surface: 484.191  Negative charged surface: 316.769  Volume: 431.625
  Hydrophobic surface: 485.296  Hydrophilic surface: 315.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.