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NCID-ZINC01561582

 MMsINC code: MMs02223708
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(C)c1ccc(cc1)CN1CCN(CC1)CC(O)COC
InChI:   InChI=1/C16H26N2O3/c1-20-13-15(19)12-18-9-7-17(8-10-18)11-14-3-5-16(21-2)6-4-14/h3-6,15,19H,7-13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -1.29354  SlogP: 1.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06177  Sterimol/B1: 2.30568  Sterimol/B2: 3.35589  Sterimol/B3: 3.88961
  Sterimol/B4: 7.16034  Sterimol/L: 18.2147 
 
 Surface and Volume Properties
  Accessible surface: 580.612  Positive charged surface: 488.084  Negative charged surface: 92.5285  Volume: 305.375
  Hydrophobic surface: 512.335  Hydrophilic surface: 68.277
 
 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


MMs02223709
NCID-ZINC01561582