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CHEMBRIDGE-ZINC04986849

MMsINC code: MMs00820161

Type: Neutral
Formula: C23H36N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)CCC(CCC=C(C)C)C
InChI:   InChI=1/C23H36N2/c1-21(2)9-7-10-22(3)14-16-25-19-17-24(18-20-25)15-8-13-23-11-5-4-6-12-23/h4-6,8-9,11-13,22H,7,10,14-20H2,1-3H3/b13-8+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.9879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.555 g/mol  logS: -5.22216  SlogP: 5.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315928  Sterimol/B1: 2.91085  Sterimol/B2: 3.05223  Sterimol/B3: 3.80615
  Sterimol/B4: 8.30347  Sterimol/L: 21.7802 
 
 Surface and Volume Properties
  Accessible surface: 716.387  Positive charged surface: 518.62  Negative charged surface: 197.768  Volume: 392.625
  Hydrophobic surface: 665.868  Hydrophilic surface: 50.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00820162
CHEMBRIDGE-ZINC04986849