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PUBCHEM-ZINC04217454

 MMsINC code: MMs03102435
Type: Ionized
Formula: C14H26N+
SMILES:   [NH3+]C(CC12CC3CC(C1)CC(C2)C3)(C)C
InChI:   InChI=1/C14H25N/c1-13(2,15)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,3-9,15H2,1-2H3/p+1/t10-,11+,12-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.369 g/mol  logS: -4.77177  SlogP: 2.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258424  Sterimol/B1: 3.13188  Sterimol/B2: 3.17534  Sterimol/B3: 4.48686
  Sterimol/B4: 4.71883  Sterimol/L: 11.7134 
 
 Surface and Volume Properties
  Accessible surface: 418.648  Positive charged surface: 352.165  Negative charged surface: 66.4831  Volume: 236.75
  Hydrophobic surface: 341.989  Hydrophilic surface: 76.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03102434
PUBCHEM-ZINC04217454