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ASINEX-ZINC02424636

 MMsINC code: MMs00271081
Type: Neutral
Formula: C16H26N2O3
SMILES:   O1CCN(CC1)CCCNCc1cc(OC)ccc1OC
InChI:   InChI=1/C16H26N2O3/c1-19-15-4-5-16(20-2)14(12-15)13-17-6-3-7-18-8-10-21-11-9-18/h4-5,12,17H,3,6-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -1.61728  SlogP: 1.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062307  Sterimol/B1: 2.47308  Sterimol/B2: 3.53242  Sterimol/B3: 4.19127
  Sterimol/B4: 8.24755  Sterimol/L: 18.0938 
 
 Surface and Volume Properties
  Accessible surface: 601.006  Positive charged surface: 523.161  Negative charged surface: 77.8458  Volume: 304.25
  Hydrophobic surface: 555.082  Hydrophilic surface: 45.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00271082
ASINEX-ZINC02424636