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CHEMDIV-ZINC02451777

 MMsINC code: MMs00875797
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CC(O)CN1CCN(CC1)CC)c1cc(OC)ccc1
InChI:   InChI=1/C16H26N2O3/c1-3-17-7-9-18(10-8-17)12-14(19)13-21-16-6-4-5-15(11-16)20-2/h4-6,11,14,19H,3,7-10,12-13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -1.55493  SlogP: 1.0724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280322  Sterimol/B1: 2.31242  Sterimol/B2: 2.51045  Sterimol/B3: 4.39063
  Sterimol/B4: 5.69704  Sterimol/L: 19.8034 
 
 Surface and Volume Properties
  Accessible surface: 590.218  Positive charged surface: 467.85  Negative charged surface: 122.368  Volume: 304
  Hydrophobic surface: 506.39  Hydrophilic surface: 83.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00875798
CHEMDIV-ZINC02451777