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CHEMBRIDGE-ZINC02822168

 MMsINC code: MMs00719091
Type: Neutral
Formula: C17H27NO
SMILES:   O(CCCNC(CC)C)c1c(cccc1C)CC=C
InChI:   InChI=1/C17H27NO/c1-5-9-16-11-7-10-14(3)17(16)19-13-8-12-18-15(4)6-2/h5,7,10-11,15,18H,1,6,8-9,12-13H2,2-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.57879  SlogP: 3.88049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638943  Sterimol/B1: 2.82119  Sterimol/B2: 3.99364  Sterimol/B3: 4.13924
  Sterimol/B4: 6.87324  Sterimol/L: 15.6977 
 
 Surface and Volume Properties
  Accessible surface: 580.766  Positive charged surface: 400.272  Negative charged surface: 180.494  Volume: 302.5
  Hydrophobic surface: 477.941  Hydrophilic surface: 102.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00719092
CHEMBRIDGE-ZINC02822168