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COMGENEX-ZINC04512647

 MMsINC code: MMs01143732
Type: Neutral
Formula: C20H21FN4O
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NCCN(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C20H21FN4O/c1-24(2)13-12-22-20(26)19-14-18(15-6-4-3-5-7-15)23-25(19)17-10-8-16(21)9-11-17/h3-11,14H,12-13H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.413 g/mol  logS: -4.42589  SlogP: 2.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331448  Sterimol/B1: 2.31763  Sterimol/B2: 4.08874  Sterimol/B3: 6.27795
  Sterimol/B4: 8.53892  Sterimol/L: 17.2091 
 
 Surface and Volume Properties
  Accessible surface: 641.953  Positive charged surface: 414.51  Negative charged surface: 227.443  Volume: 342.25
  Hydrophobic surface: 587.952  Hydrophilic surface: 54.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01143733
COMGENEX-ZINC04512647