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CHEMBRIDGE-ZINC04990189

 MMsINC code: MMs00822521
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(C(=O)C1CCCN(C1)Cc1ccc(NC(=O)C)cc1)CC
InChI:   InChI=1/C17H24N2O3/c1-3-22-17(21)15-5-4-10-19(12-15)11-14-6-8-16(9-7-14)18-13(2)20/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.51002  SlogP: 2.6865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467001  Sterimol/B1: 2.54048  Sterimol/B2: 4.04774  Sterimol/B3: 4.29471
  Sterimol/B4: 4.64265  Sterimol/L: 20.4113 
 
 Surface and Volume Properties
  Accessible surface: 592.415  Positive charged surface: 425.54  Negative charged surface: 166.875  Volume: 307.375
  Hydrophobic surface: 477.327  Hydrophilic surface: 115.088
 
 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


MMs00822522
CHEMBRIDGE-ZINC04990189