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PUBCHEM-ZINC05922214

 MMsINC code: MMs03444449
Type: Ionized
Formula: C8H20N+
SMILES:   [NH3+]C(CC(CC)C)CC
InChI:   InChI=1/C8H19N/c1-4-7(3)6-8(9)5-2/h7-8H,4-6,9H2,1-3H3/p+1/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.19265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -1.86113  SlogP: 1.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13413  Sterimol/B1: 2.94408  Sterimol/B2: 2.98786  Sterimol/B3: 3.65905
  Sterimol/B4: 3.84331  Sterimol/L: 12.2502 
 
 Surface and Volume Properties
  Accessible surface: 367.787  Positive charged surface: 297.601  Negative charged surface: 70.1862  Volume: 170.5
  Hydrophobic surface: 260.657  Hydrophilic surface: 107.13
 
 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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MMs03444448
PUBCHEM-ZINC05922214