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COMGENEX-ZINC06872723

 MMsINC code: MMs01219576
Type: Neutral
Formula: C17H20FN3O4
SMILES:   Fc1cc(ccc1)C1=NOC(C1)C(=O)NCC(=O)NCC1OCCC1
InChI:   InChI=1/C17H20FN3O4/c18-12-4-1-3-11(7-12)14-8-15(25-21-14)17(23)20-10-16(22)19-9-13-5-2-6-24-13/h1,3-4,7,13,15H,2,5-6,8-10H2,(H,19,22)(H,20,23)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.362 g/mol  logS: -3.28324  SlogP: 0.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250883  Sterimol/B1: 3.47619  Sterimol/B2: 3.63738  Sterimol/B3: 4.57762
  Sterimol/B4: 5.30486  Sterimol/L: 20.8745 
 
 Surface and Volume Properties
  Accessible surface: 631.896  Positive charged surface: 403.407  Negative charged surface: 228.489  Volume: 318.375
  Hydrophobic surface: 474.913  Hydrophilic surface: 156.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.