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CHEMBRIDGE-ZINC03003237

 MMsINC code: MMs00751147
Type: Neutral
Formula: C18H25NO
SMILES:   O(CCCN(CCCC)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H25NO/c1-3-4-13-19(2)14-8-15-20-18-12-7-10-16-9-5-6-11-17(16)18/h5-7,9-12H,3-4,8,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.404 g/mol  logS: -4.457  SlogP: 4.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232813  Sterimol/B1: 2.40272  Sterimol/B2: 4.37876  Sterimol/B3: 4.53732
  Sterimol/B4: 5.44027  Sterimol/L: 19.396 
 
 Surface and Volume Properties
  Accessible surface: 581.561  Positive charged surface: 413.781  Negative charged surface: 157.513  Volume: 301.875
  Hydrophobic surface: 556.025  Hydrophilic surface: 25.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00751148
CHEMBRIDGE-ZINC03003237