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ASINEX-ZINC04847819

 MMsINC code: MMs00378015
Type: Tautomer
Formula: C25H24FN5
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCc2c(C1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H24FN5/c1-18-6-10-21(11-7-18)24(30-15-14-20-4-2-3-5-22(20)17-30)25-27-28-29-31(25)16-19-8-12-23(26)13-9-19/h2-13,24H,14-17H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.5 g/mol  logS: -5.18921  SlogP: 4.94489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159835  Sterimol/B1: 2.42863  Sterimol/B2: 3.51237  Sterimol/B3: 5.43273
  Sterimol/B4: 11.838  Sterimol/L: 15.3294 
 
 Surface and Volume Properties
  Accessible surface: 665.634  Positive charged surface: 356.366  Negative charged surface: 275.614  Volume: 403.625
  Hydrophobic surface: 625.911  Hydrophilic surface: 39.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00378014
ASINEX-ZINC04847819