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PUBCHEM-ZINC02020580

 MMsINC code: MMs02855882
Type: Ionized
Formula: C13H24N+
SMILES:   [NH3+]C(CC1C2CC3CC1CC(C2)C3)C
InChI:   InChI=1/C13H23N/c1-8(14)2-13-11-4-9-3-10(6-11)7-12(13)5-9/h8-13H,2-7,14H2,1H3/p+1/t8-,9-,10+,11-,12+,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -4.44456  SlogP: 2.0792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230016  Sterimol/B1: 2.91979  Sterimol/B2: 3.84788  Sterimol/B3: 4.03549
  Sterimol/B4: 4.89675  Sterimol/L: 11.6844 
 
 Surface and Volume Properties
  Accessible surface: 405.806  Positive charged surface: 347.205  Negative charged surface: 58.6017  Volume: 222.25
  Hydrophobic surface: 331.607  Hydrophilic surface: 74.199
 
 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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Parent related molecule:


MMs02855881
PUBCHEM-ZINC02020580