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COMGENEX-ZINC06836616

 MMsINC code: MMs01215184
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6832 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: 0.0799361  Sterimol/B1: 2.30395  Sterimol/B2: 3.59999  Sterimol/B3: 5.45947
  Sterimol/B4: 9.52705  Sterimol/L: 19.6172 
 
 Surface and Volume Properties
  Accessible surface: 721.926  Positive charged surface: 500.505  Negative charged surface: 217.987  Volume: 408.625
  Hydrophobic surface: 603.718  Hydrophilic surface: 118.208
 
 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:


MMs01215183
COMGENEX-ZINC06836616