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CHEMDIV-ZINC04991363

 MMsINC code: MMs00976973
Type: Neutral
Formula: C17H24N2O3
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C17H24N2O3/c1-13(2)22-12-4-10-18-17(21)14-6-8-15(9-7-14)19-11-3-5-16(19)20/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.85847  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184989  Sterimol/B1: 2.0655  Sterimol/B2: 4.18532  Sterimol/B3: 4.57686
  Sterimol/B4: 4.6016  Sterimol/L: 20.5073 
 
 Surface and Volume Properties
  Accessible surface: 603.727  Positive charged surface: 421.076  Negative charged surface: 182.651  Volume: 309.5
  Hydrophobic surface: 475.348  Hydrophilic surface: 128.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.