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CHEMBLOCK-ZINC03624721

MMsINC code: MMs00538767

Type: Neutral
Formula: C13H24N+
SMILES:   [NH3+]CC12CC3(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/p+1/t10-,11+,12-,13-

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Potential Energy
Epot(MMFF94)=46.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -4.00567  SlogP: 2.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402362  Sterimol/B1: 2.19266  Sterimol/B2: 2.63939  Sterimol/B3: 5.16471
  Sterimol/B4: 7.29235  Sterimol/L: 10.7583 
 
 Surface and Volume Properties
  Accessible surface: 400.505  Positive charged surface: 345.529  Negative charged surface: 54.9756  Volume: 220.5
  Hydrophobic surface: 302.244  Hydrophilic surface: 98.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00538768
CHEMBLOCK-ZINC03624721