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CHEMBLOCK-ZINC04601255

 MMsINC code: MMs00560844
Type: Neutral
Formula: C15H23N
SMILES:   N#CC(CCC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H23N/c1-2-3-14(10-16)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,2-9H2,1H3/t11-,12+,13-,14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -5.74011  SlogP: 4.14268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196184  Sterimol/B1: 3.08326  Sterimol/B2: 3.8536  Sterimol/B3: 4.01127
  Sterimol/B4: 5.86697  Sterimol/L: 12.4803 
 
 Surface and Volume Properties
  Accessible surface: 430.866  Positive charged surface: 317.32  Negative charged surface: 113.546  Volume: 237.875
  Hydrophobic surface: 355.633  Hydrophilic surface: 75.233
 
 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.