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PUBCHEM-ZINC02939647

 MMsINC code: MMs02963273
Type: Neutral
Formula: C17H24FN3O3
SMILES:   Fc1ccc(NC(=O)CN2CCN(CC2)CC(OC(C)C)=O)cc1
InChI:   InChI=1/C17H24FN3O3/c1-13(2)24-17(23)12-21-9-7-20(8-10-21)11-16(22)19-15-5-3-14(18)4-6-15/h3-6,13H,7-12H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.395 g/mol  logS: -2.88916  SlogP: 1.3334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453253  Sterimol/B1: 2.22673  Sterimol/B2: 3.64636  Sterimol/B3: 3.81489
  Sterimol/B4: 7.77621  Sterimol/L: 18.8007 
 
 Surface and Volume Properties
  Accessible surface: 622.138  Positive charged surface: 439.68  Negative charged surface: 182.458  Volume: 324
  Hydrophobic surface: 511.797  Hydrophilic surface: 110.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02963274
PUBCHEM-ZINC02939647