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NANOSIN-ZINC02029788

 MMsINC code: MMs02201951
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CC(=O)NCCCN(CC)CC)c1ccc(OC)cc1
InChI:   InChI=1/C16H26N2O3/c1-4-18(5-2)12-6-11-17-16(19)13-21-15-9-7-14(20-3)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.41229  SlogP: 1.9221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238827  Sterimol/B1: 2.34812  Sterimol/B2: 3.06867  Sterimol/B3: 4.82274
  Sterimol/B4: 6.02283  Sterimol/L: 19.941 
 
 Surface and Volume Properties
  Accessible surface: 615.204  Positive charged surface: 462.755  Negative charged surface: 152.449  Volume: 307.875
  Hydrophobic surface: 499.66  Hydrophilic surface: 115.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02201952
NANOSIN-ZINC02029788