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COMGENEX-ZINC06801704

 MMsINC code: MMs01211080
Type: Neutral
Formula: C20H24F2N2O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H24F2N2O3/c1-12-6-8-20(9-7-12)24(17(11-27-20)18(25)23-14-3-4-14)19(26)15-5-2-13(21)10-16(15)22/h2,5,10,12,14,17H,3-4,6-9,11H2,1H3,(H,23,25)/t12-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.419 g/mol  logS: -5.07373  SlogP: 2.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10465  Sterimol/B1: 3.36726  Sterimol/B2: 4.20369  Sterimol/B3: 4.36691
  Sterimol/B4: 6.7757  Sterimol/L: 14.282 
 
 Surface and Volume Properties
  Accessible surface: 546.913  Positive charged surface: 354.011  Negative charged surface: 192.902  Volume: 338.875
  Hydrophobic surface: 456.257  Hydrophilic surface: 90.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.