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COMGENEX-ZINC00746910

 MMsINC code: MMs01127214
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccccc1C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCCC2)cc1
InChI:   InChI=1/C23H26FN3O3/c24-20-8-2-1-7-18(20)23(29)26-16-9-10-21(27-11-3-4-12-27)19(14-16)22(28)25-15-17-6-5-13-30-17/h1-2,7-10,14,17H,3-6,11-13,15H2,(H,25,28)(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.97079  SlogP: 3.587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655763  Sterimol/B1: 2.63124  Sterimol/B2: 2.85692  Sterimol/B3: 4.16307
  Sterimol/B4: 11.865  Sterimol/L: 17.3051 
 
 Surface and Volume Properties
  Accessible surface: 702.557  Positive charged surface: 492.291  Negative charged surface: 210.266  Volume: 390.5
  Hydrophobic surface: 616.023  Hydrophilic surface: 86.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.