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CHEMBRIDGE-ZINC04845355

 MMsINC code: MMs00801735
Type: Neutral
Formula: C14H22N2O3
SMILES:   O(CCN1CCNCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C14H22N2O3/c1-17-12-4-3-5-13(18-2)14(12)19-11-10-16-8-6-15-7-9-16/h3-5,15H,6-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -1.34969  SlogP: 0.9878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075263  Sterimol/B1: 1.969  Sterimol/B2: 3.4033  Sterimol/B3: 3.44256
  Sterimol/B4: 8.7862  Sterimol/L: 13.461 
 
 Surface and Volume Properties
  Accessible surface: 512.554  Positive charged surface: 450.583  Negative charged surface: 61.971  Volume: 269.5
  Hydrophobic surface: 469.409  Hydrophilic surface: 43.145
 
 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


MMs00801736
CHEMBRIDGE-ZINC04845355