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COMGENEX-ZINC06711906

 MMsINC code: MMs01191609
Type: Neutral
Formula: C24H23FN2O2
SMILES:   Fc1ccc(cc1)C(CC(=O)NCc1occc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H23FN2O2/c1-2-27-16-22(20-7-3-4-8-23(20)27)21(17-9-11-18(25)12-10-17)14-24(28)26-15-19-6-5-13-29-19/h3-13,16,21H,2,14-15H2,1H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.458 g/mol  logS: -5.44243  SlogP: 5.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174878  Sterimol/B1: 2.40951  Sterimol/B2: 5.27912  Sterimol/B3: 6.58
  Sterimol/B4: 7.35299  Sterimol/L: 16.9142 
 
 Surface and Volume Properties
  Accessible surface: 678.042  Positive charged surface: 386.934  Negative charged surface: 287.382  Volume: 380.625
  Hydrophobic surface: 596.024  Hydrophilic surface: 82.018
 
 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.