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COMGENEX-ZINC06836615

 MMsINC code: MMs01215182
Type: Ionized
Formula: C24H29FN3O2+
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCC[NH+]1CCOCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H28FN3O2/c25-19-6-3-5-18(15-19)21(22-17-27-23-8-2-1-7-20(22)23)16-24(29)26-9-4-10-28-11-13-30-14-12-28/h1-3,5-8,15,17,21,27H,4,9-14,16H2,(H,26,29)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.513 g/mol  logS: -4.06849  SlogP: 2.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078105  Sterimol/B1: 2.50349  Sterimol/B2: 3.05811  Sterimol/B3: 6.43824
  Sterimol/B4: 7.53679  Sterimol/L: 20.1523 
 
 Surface and Volume Properties
  Accessible surface: 716.138  Positive charged surface: 497.385  Negative charged surface: 214.953  Volume: 408.25
  Hydrophobic surface: 601.468  Hydrophilic surface: 114.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01215181
COMGENEX-ZINC06836615