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COMGENEX-ZINC06801706

 MMsINC code: MMs01211082
Type: Neutral
Formula: C20H26F2N2O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C20H26F2N2O3/c1-3-10-23-18(25)17-12-27-20(8-6-13(2)7-9-20)24(17)19(26)15-5-4-14(21)11-16(15)22/h4-5,11,13,17H,3,6-10,12H2,1-2H3,(H,23,25)/t13-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=342.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.435 g/mol  logS: -5.05033  SlogP: 3.2384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612435  Sterimol/B1: 3.27052  Sterimol/B2: 4.31352  Sterimol/B3: 4.97312
  Sterimol/B4: 6.59397  Sterimol/L: 17.0572 
 
 Surface and Volume Properties
  Accessible surface: 600.276  Positive charged surface: 400.082  Negative charged surface: 200.195  Volume: 345.125
  Hydrophobic surface: 501.864  Hydrophilic surface: 98.412
 
 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.