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CHEMBLOCK-ZINC04558361

 MMsINC code: MMs00557051
Type: Neutral
Formula: C15H28N2
SMILES:   NC(CCC)C12CC3(CC(C1)CC(C2)C3)CN
InChI:   InChI=1/C15H28N2/c1-2-3-13(17)15-7-11-4-12(8-15)6-14(5-11,9-15)10-16/h11-13H,2-10,16-17H2,1H3/t11-,12+,13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -2.66939  SlogP: 2.6591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152934  Sterimol/B1: 3.4337  Sterimol/B2: 4.02448  Sterimol/B3: 4.18259
  Sterimol/B4: 4.40909  Sterimol/L: 14.3819 
 
 Surface and Volume Properties
  Accessible surface: 457.673  Positive charged surface: 378.273  Negative charged surface: 79.4  Volume: 258.75
  Hydrophobic surface: 342.819  Hydrophilic surface: 114.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00557052
CHEMBLOCK-ZINC04558361