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CHEMBLOCK-ZINC03624721

 MMsINC code: MMs00538768
Type: Tautomer
Formula: C13H23N
SMILES:   NCC12CC3(CC(C1)(CC(C2)C3)C)C
InChI:   InChI=1/C13H23N/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10H,3-9,14H2,1-2H3/t10-,11+,12-,13-

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Potential Energy
Epot(MMFF94)=49.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -4.03006  SlogP: 2.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.44197  Sterimol/B1: 2.17187  Sterimol/B2: 2.59168  Sterimol/B3: 5.12946
  Sterimol/B4: 7.23794  Sterimol/L: 10.6039 
 
 Surface and Volume Properties
  Accessible surface: 391.582  Positive charged surface: 317.712  Negative charged surface: 73.8693  Volume: 214.25
  Hydrophobic surface: 300.003  Hydrophilic surface: 91.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00538767
CHEMBLOCK-ZINC03624721