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PUBCHEM-ZINC05922212

 MMsINC code: MMs03444447
Type: Ionized
Formula: C8H20N+
SMILES:   [NH2+](C(CC(CC)C)C)C
InChI:   InChI=1/C8H19N/c1-5-7(2)6-8(3)9-4/h7-9H,5-6H2,1-4H3/p+1/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -1.73494  SlogP: 1.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155405  Sterimol/B1: 2.35489  Sterimol/B2: 3.41547  Sterimol/B3: 4.20213
  Sterimol/B4: 4.2084  Sterimol/L: 11.3893 
 
 Surface and Volume Properties
  Accessible surface: 367.472  Positive charged surface: 305.952  Negative charged surface: 61.5202  Volume: 171.875
  Hydrophobic surface: 267.063  Hydrophilic surface: 100.409
 
 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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Parent related molecule:


MMs03444446
PUBCHEM-ZINC05922212