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CHEMDIV-ZINC03042130

 MMsINC code: MMs00907116
Type: Neutral
Formula: C23H24FN3O3
SMILES:   Fc1ccccc1CN1c2c(N=C(CCC(=O)NCC3OCCC3)C1=O)cccc2
InChI:   InChI=1/C23H24FN3O3/c24-18-8-2-1-6-16(18)15-27-21-10-4-3-9-19(21)26-20(23(27)29)11-12-22(28)25-14-17-7-5-13-30-17/h1-4,6,8-10,17H,5,7,11-15H2,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.461 g/mol  logS: -4.77977  SlogP: 3.7868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533522  Sterimol/B1: 2.70867  Sterimol/B2: 4.31718  Sterimol/B3: 5.37114
  Sterimol/B4: 7.776  Sterimol/L: 19.8505 
 
 Surface and Volume Properties
  Accessible surface: 695.642  Positive charged surface: 470.753  Negative charged surface: 224.889  Volume: 384.125
  Hydrophobic surface: 599.353  Hydrophilic surface: 96.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.