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NCID-ZINC01601226

 MMsINC code: MMs02254187
Type: Neutral
Formula: C9H18N+
SMILES:   [NH2+]1CCC2(CCCC2)CC1
InChI:   InChI=1/C9H17N/c1-2-4-9(3-1)5-7-10-8-6-9/h10H,1-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -2.04608  SlogP: 0.904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286428  Sterimol/B1: 2.32729  Sterimol/B2: 3.3736  Sterimol/B3: 3.97913
  Sterimol/B4: 4.53964  Sterimol/L: 9.93486 
 
 Surface and Volume Properties
  Accessible surface: 338.142  Positive charged surface: 300.303  Negative charged surface: 37.839  Volume: 165.125
  Hydrophobic surface: 283.66  Hydrophilic surface: 54.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02254188
NCID-ZINC01601226