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COMGENEX-ZINC04381109

 MMsINC code: MMs01135441
Type: Ionized
Formula: C20H27FN3O2+
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)CCCC
InChI:   InChI=1/C20H26FN3O2/c1-2-3-7-15(25)12-24-10-9-18-16(13-24)20(26)23-19(22-18)11-14-6-4-5-8-17(14)21/h4-6,8,15,25H,2-3,7,9-13H2,1H3,(H,22,23,26)/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=17.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.453 g/mol  logS: -4.36048  SlogP: 0.99027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401248  Sterimol/B1: 3.17189  Sterimol/B2: 3.53302  Sterimol/B3: 3.89446
  Sterimol/B4: 5.64408  Sterimol/L: 21.1874 
 
 Surface and Volume Properties
  Accessible surface: 655.582  Positive charged surface: 469.193  Negative charged surface: 186.39  Volume: 357.25
  Hydrophobic surface: 520.768  Hydrophilic surface: 134.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01135440
COMGENEX-ZINC04381109