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IFLAB-ZINC00702840

 MMsINC code: MMs01980007
Type: Tautomer
Formula: C25H25FN4
SMILES:   Fc1ccccc1N1CCN(CC1)C(c1c2c([nH]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C25H25FN4/c1-18-24(20-8-2-4-10-22(20)28-18)25(19-7-6-12-27-17-19)30-15-13-29(14-16-30)23-11-5-3-9-21(23)26/h2-12,17,25,28H,13-16H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.501 g/mol  logS: -4.53495  SlogP: 5.01752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220029  Sterimol/B1: 2.32695  Sterimol/B2: 5.66653  Sterimol/B3: 6.64611
  Sterimol/B4: 7.62292  Sterimol/L: 15.0033 
 
 Surface and Volume Properties
  Accessible surface: 647.378  Positive charged surface: 415.475  Negative charged surface: 230.701  Volume: 398
  Hydrophobic surface: 594.473  Hydrophilic surface: 52.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01980006
IFLAB-ZINC00702840