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CHEMBLOCK-ZINC01421371

 MMsINC code: MMs00518621
Type: Tautomer
Formula: C24H24FN5
SMILES:   Fc1ccc(-n2ncc-3c2CC(c2nc([nH]c2-3)-c2ccc(N(C)C)cc2)(C)C)cc1
InChI:   InChI=1/C24H24FN5/c1-24(2)13-20-19(14-26-30(20)18-11-7-16(25)8-12-18)21-22(24)28-23(27-21)15-5-9-17(10-6-15)29(3)4/h5-12,14H,13H2,1-4H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.489 g/mol  logS: -6.37452  SlogP: 4.96817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278565  Sterimol/B1: 2.13237  Sterimol/B2: 3.16891  Sterimol/B3: 4.09648
  Sterimol/B4: 7.91529  Sterimol/L: 21.1989 
 
 Surface and Volume Properties
  Accessible surface: 684.928  Positive charged surface: 457.726  Negative charged surface: 227.202  Volume: 393.875
  Hydrophobic surface: 619.941  Hydrophilic surface: 64.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs00518620
CHEMBLOCK-ZINC01421371