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CHEMDIV-ZINC06876478

 MMsINC code: MMs01051555
Type: Neutral
Formula: C22H31FN4O3
SMILES:   Fc1ccc(cc1)-c1onc(c1)COCC(=O)NCCCN1CCN(CC1)CCC
InChI:   InChI=1/C22H31FN4O3/c1-2-9-26-11-13-27(14-12-26)10-3-8-24-22(28)17-29-16-20-15-21(30-25-20)18-4-6-19(23)7-5-18/h4-7,15H,2-3,8-14,16-17H2,1H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.513 g/mol  logS: -3.83845  SlogP: 2.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015259  Sterimol/B1: 2.44025  Sterimol/B2: 4.10621  Sterimol/B3: 4.54856
  Sterimol/B4: 5.86263  Sterimol/L: 26.1891 
 
 Surface and Volume Properties
  Accessible surface: 778.449  Positive charged surface: 560.247  Negative charged surface: 218.202  Volume: 412.5
  Hydrophobic surface: 658.772  Hydrophilic surface: 119.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01051556
CHEMDIV-ZINC06876478