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IBS-ZINC02198740

 MMsINC code: MMs01799773
Type: Neutral
Formula: C23H24FN5O2
SMILES:   Fc1ccc(-n2c3nc4c(nc3c(C(=O)NCCCOC(C)C)c2N)cccc4)cc1
InChI:   InChI=1/C23H24FN5O2/c1-14(2)31-13-5-12-26-23(30)19-20-22(28-18-7-4-3-6-17(18)27-20)29(21(19)25)16-10-8-15(24)9-11-16/h3-4,6-11,14H,5,12-13,25H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.476 g/mol  logS: -5.84235  SlogP: 3.8399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415951  Sterimol/B1: 2.47411  Sterimol/B2: 4.90834  Sterimol/B3: 5.66086
  Sterimol/B4: 8.94651  Sterimol/L: 19.4791 
 
 Surface and Volume Properties
  Accessible surface: 742.872  Positive charged surface: 463.778  Negative charged surface: 279.094  Volume: 399.25
  Hydrophobic surface: 570.872  Hydrophilic surface: 172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.