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ASINEX-ZINC02215706

 MMsINC code: MMs00265489
Type: Neutral
Formula: C20H21FN4O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc2nc3n(CCN(C3)CCOC)c2cc1
InChI:   InChI=1/C20H21FN4O2/c1-27-11-10-24-8-9-25-18-7-6-16(12-17(18)23-19(25)13-24)22-20(26)14-2-4-15(21)5-3-14/h2-7,12H,8-11,13H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.412 g/mol  logS: -3.95831  SlogP: 3.4225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280385  Sterimol/B1: 2.13567  Sterimol/B2: 2.56173  Sterimol/B3: 4.99033
  Sterimol/B4: 7.61686  Sterimol/L: 20.0585 
 
 Surface and Volume Properties
  Accessible surface: 641.865  Positive charged surface: 439.451  Negative charged surface: 202.413  Volume: 345.375
  Hydrophobic surface: 564.924  Hydrophilic surface: 76.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00265490
ASINEX-ZINC02215706