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CHEMBLOCK-ZINC04601252

 MMsINC code: MMs00560843
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9076 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: 0.196203  Sterimol/B1: 3.08359  Sterimol/B2: 3.85362  Sterimol/B3: 4.01164
  Sterimol/B4: 5.86614  Sterimol/L: 12.48 
 
 Surface and Volume Properties
  Accessible surface: 433.04  Positive charged surface: 318.983  Negative charged surface: 114.057  Volume: 238
  Hydrophobic surface: 357.157  Hydrophilic surface: 75.883
 
 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.