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COMGENEX-ZINC04781879

 MMsINC code: MMs01160432
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H26FN3O/c1-16-6-5-7-20(14-16)27-17(2)21(23(28)25-12-13-26(3)4)15-22(27)18-8-10-19(24)11-9-18/h5-11,14-15H,12-13H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -5.06746  SlogP: 4.19164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454008  Sterimol/B1: 2.1628  Sterimol/B2: 2.28328  Sterimol/B3: 5.39168
  Sterimol/B4: 9.70956  Sterimol/L: 18.4126 
 
 Surface and Volume Properties
  Accessible surface: 677.867  Positive charged surface: 454.307  Negative charged surface: 223.56  Volume: 384.75
  Hydrophobic surface: 630.487  Hydrophilic surface: 47.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01160433
COMGENEX-ZINC04781879