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COMGENEX-ZINC06724246

 MMsINC code: MMs01194897
Type: Neutral
Formula: C23H27FN2O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCCC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H27FN2O/c1-3-5-14-25-23(27)15-20(17-10-12-18(24)13-11-17)21-16-26(4-2)22-9-7-6-8-19(21)22/h6-13,16,20H,3-5,14-15H2,1-2H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.48 g/mol  logS: -4.96716  SlogP: 5.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158961  Sterimol/B1: 2.63801  Sterimol/B2: 4.47779  Sterimol/B3: 6.06767
  Sterimol/B4: 8.9868  Sterimol/L: 17.9545 
 
 Surface and Volume Properties
  Accessible surface: 681.031  Positive charged surface: 442.331  Negative charged surface: 234.763  Volume: 374.375
  Hydrophobic surface: 597.216  Hydrophilic surface: 83.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.