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CHEMBRIDGE-ZINC04985818

 MMsINC code: MMs00819698
Type: Neutral
Formula: C18H27NO
SMILES:   O(CCN(CC=C)CC=C)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C18H27NO/c1-6-10-19(11-7-2)12-13-20-17-8-9-18(15(3)4)16(5)14-17/h6-9,14-15H,1-2,10-13H2,3-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -4.30389  SlogP: 4.17122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703618  Sterimol/B1: 2.33349  Sterimol/B2: 3.88388  Sterimol/B3: 3.93718
  Sterimol/B4: 6.8633  Sterimol/L: 16.5395 
 
 Surface and Volume Properties
  Accessible surface: 579.13  Positive charged surface: 396.042  Negative charged surface: 183.088  Volume: 311.375
  Hydrophobic surface: 441.232  Hydrophilic surface: 137.898
 
 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


MMs00819699
CHEMBRIDGE-ZINC04985818