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ENAMINE-ZINC03194215

 MMsINC code: MMs01302346
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C22H24FN3O/c1-3-26(4-2)14-13-24-22(27)19-15-21(16-9-11-17(23)12-10-16)25-20-8-6-5-7-18(19)20/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -5.36202  SlogP: 4.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320119  Sterimol/B1: 2.24698  Sterimol/B2: 5.08483  Sterimol/B3: 5.17401
  Sterimol/B4: 9.06666  Sterimol/L: 16.7377 
 
 Surface and Volume Properties
  Accessible surface: 665.843  Positive charged surface: 400.389  Negative charged surface: 254.96  Volume: 361.625
  Hydrophobic surface: 564.032  Hydrophilic surface: 101.811
 
 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


MMs01302347
ENAMINE-ZINC03194215