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COMGENEX-ZINC06713740

 MMsINC code: MMs01192504
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1ccc(cc1)CNC(=O)CC(c1ccc(OC)cc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H25FN2O2/c1-29-17-24(22-5-3-4-6-25(22)29)23(19-9-13-21(31-2)14-10-19)15-26(30)28-16-18-7-11-20(27)12-8-18/h3-14,17,23H,15-16H2,1-2H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -5.41403  SlogP: 5.79  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170357  Sterimol/B1: 2.16812  Sterimol/B2: 4.89103  Sterimol/B3: 7.44682
  Sterimol/B4: 8.86997  Sterimol/L: 18.1742 
 
 Surface and Volume Properties
  Accessible surface: 727.489  Positive charged surface: 472.192  Negative charged surface: 252.501  Volume: 409.25
  Hydrophobic surface: 676.169  Hydrophilic surface: 51.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.