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ENAMINE-ZINC05030572

 MMsINC code: MMs01577472
Type: Tautomer
Formula: C17H28N2O3
SMILES:   O(CC(O)CN1CCN(CC1)CCO)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H28N2O3/c1-14-3-4-17(11-15(14)2)22-13-16(21)12-19-7-5-18(6-8-19)9-10-20/h3-4,11,16,20-21H,5-10,12-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -1.92264  SlogP: 0.65304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284525  Sterimol/B1: 2.75743  Sterimol/B2: 3.00126  Sterimol/B3: 4.2071
  Sterimol/B4: 5.2356  Sterimol/L: 19.764 
 
 Surface and Volume Properties
  Accessible surface: 612.016  Positive charged surface: 473.219  Negative charged surface: 138.796  Volume: 319.75
  Hydrophobic surface: 511.639  Hydrophilic surface: 100.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01577471
ENAMINE-ZINC05030572