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ASINEX-ZINC02194307

 MMsINC code: MMs00264927
Type: Neutral
Formula: C17H24N2O4
SMILES:   OC(=O)C(C(CC(=O)NNC(=O)c1ccccc1)C)CCCC
InChI:   InChI=1/C17H24N2O4/c1-3-4-10-14(17(22)23)12(2)11-15(20)18-19-16(21)13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -4.0396  SlogP: 2.3648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296687  Sterimol/B1: 2.26721  Sterimol/B2: 3.09428  Sterimol/B3: 3.57746
  Sterimol/B4: 7.17296  Sterimol/L: 19.6519 
 
 Surface and Volume Properties
  Accessible surface: 615.067  Positive charged surface: 378.993  Negative charged surface: 236.074  Volume: 315.375
  Hydrophobic surface: 401.599  Hydrophilic surface: 213.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00264928
ASINEX-ZINC02194307