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NCID-ZINC05521566

 MMsINC code: MMs02470528
Type: Tautomer
Formula: C8H18N+
SMILES:   [NH+]1(CC(CCC1C)C)C
InChI:   InChI=1/C8H17N/c1-7-4-5-8(2)9(3)6-7/h7-8H,4-6H2,1-3H3/p+1/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -0.74717  SlogP: 0.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142597  Sterimol/B1: 2.9286  Sterimol/B2: 2.95161  Sterimol/B3: 3.96608
  Sterimol/B4: 4.44939  Sterimol/L: 10.0723 
 
 Surface and Volume Properties
  Accessible surface: 337.268  Positive charged surface: 292.085  Negative charged surface: 45.183  Volume: 159.5
  Hydrophobic surface: 267.92  Hydrophilic surface: 69.348
 
 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:


MMs02470527
NCID-ZINC05521566