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CHEMBLOCK-ZINC03866434

 MMsINC code: MMs00540532
Type: Neutral
Formula: C13H24N+
SMILES:   [NH3+]C(CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H23N/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,2-8,14H2,1H3/p+1/t9-,10+,11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -3.50421  SlogP: 2.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24203  Sterimol/B1: 3.19239  Sterimol/B2: 3.78719  Sterimol/B3: 4.14163
  Sterimol/B4: 4.39528  Sterimol/L: 11.2386 
 
 Surface and Volume Properties
  Accessible surface: 400.696  Positive charged surface: 343.369  Negative charged surface: 57.3272  Volume: 219.125
  Hydrophobic surface: 335.225  Hydrophilic surface: 65.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00540533
CHEMBLOCK-ZINC03866434