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COMGENEX-ZINC00250683

 MMsINC code: MMs01120797
Type: Neutral
Formula: C20H22FN3O
SMILES:   Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCC(C)C)C)cc1
InChI:   InChI=1/C20H22FN3O/c1-13(2)12-22-14(3)19-23-18-7-5-4-6-17(18)20(25)24(19)16-10-8-15(21)9-11-16/h4-11,13-14,22H,12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.414 g/mol  logS: -5.0292  SlogP: 4.1502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159301  Sterimol/B1: 2.60548  Sterimol/B2: 3.48513  Sterimol/B3: 5.7228
  Sterimol/B4: 9.72936  Sterimol/L: 14.9134 
 
 Surface and Volume Properties
  Accessible surface: 601.875  Positive charged surface: 363.415  Negative charged surface: 238.46  Volume: 335.625
  Hydrophobic surface: 502.607  Hydrophilic surface: 99.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01120798
COMGENEX-ZINC00250683