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MAYBRIDGE-ZINC01043823

 MMsINC code: MMs02155315
Type: Neutral
Formula: C16H17N
SMILES:   N#Cc1c2-c(cc(ccc2C)C(C)C)c(c1)C
InChI:   InChI=1/C16H17N/c1-10(2)13-6-5-11(3)16-14(9-17)7-12(4)15(16)8-13/h5-8,10H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.319 g/mol  logS: -6.06589  SlogP: 4.40332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083522  Sterimol/B1: 2.46996  Sterimol/B2: 3.62284  Sterimol/B3: 3.62545
  Sterimol/B4: 8.20697  Sterimol/L: 13.1543 
 
 Surface and Volume Properties
  Accessible surface: 460.364  Positive charged surface: 270.362  Negative charged surface: 178.877  Volume: 244.875
  Hydrophobic surface: 357.168  Hydrophilic surface: 103.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.