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NCID-ZINC01758854

 MMsINC code: MMs02366173
Type: Neutral
Formula: C13H26N+
SMILES:   [NH3+]C(CCC=1C(CCCC=1C)(C)C)C
InChI:   InChI=1/C13H25N/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11H,5-9,14H2,1-4H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -3.11468  SlogP: 2.9236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160402  Sterimol/B1: 2.16508  Sterimol/B2: 3.28181  Sterimol/B3: 3.58132
  Sterimol/B4: 7.25277  Sterimol/L: 12.5744 
 
 Surface and Volume Properties
  Accessible surface: 446.101  Positive charged surface: 358.008  Negative charged surface: 88.093  Volume: 238.5
  Hydrophobic surface: 339.803  Hydrophilic surface: 106.298
 
 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


MMs02366174
NCID-ZINC01758854