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COMGENEX-ZINC06773011

 MMsINC code: MMs01204877
Type: Neutral
Formula: C24H31FN2O3
SMILES:   Fc1cc(ccc1)Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(C)c(CC)c1C
InChI:   InChI=1/C24H31FN2O3/c1-5-21-16(3)22(27(17(21)4)14-18-9-7-11-20(25)13-18)23(28)26-12-8-10-19(15-26)24(29)30-6-2/h7,9,11,13,19H,5-6,8,10,12,14-15H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.521 g/mol  logS: -4.17184  SlogP: 4.53641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147806  Sterimol/B1: 2.15519  Sterimol/B2: 4.47658  Sterimol/B3: 5.01771
  Sterimol/B4: 10.5718  Sterimol/L: 17.0592 
 
 Surface and Volume Properties
  Accessible surface: 701.613  Positive charged surface: 461.279  Negative charged surface: 240.334  Volume: 415.75
  Hydrophobic surface: 599.016  Hydrophilic surface: 102.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.