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CHEMBLOCK-ZINC04418989

 MMsINC code: MMs00551240
Type: Neutral
Formula: C14H21N
SMILES:   N#CC(CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H21N/c1-2-13(9-15)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,2-8H2,1H3/t10-,11+,12-,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -5.22489  SlogP: 3.75258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26472  Sterimol/B1: 3.49727  Sterimol/B2: 3.75931  Sterimol/B3: 4.10462
  Sterimol/B4: 5.19595  Sterimol/L: 11.0885 
 
 Surface and Volume Properties
  Accessible surface: 399.125  Positive charged surface: 289.87  Negative charged surface: 109.255  Volume: 221.25
  Hydrophobic surface: 324.223  Hydrophilic surface: 74.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.