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PUBCHEM-ZINC06412117

 MMsINC code: MMs03715315
Type: Ionized
Formula: C8H18N+
SMILES:   [NH2+]1C(CCCC1C)CC
InChI:   InChI=1/C8H17N/c1-3-8-6-4-5-7(2)9-8/h7-9H,3-6H2,1-2H3/p+1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.65741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -0.94343  SlogP: 0.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146412  Sterimol/B1: 2.75026  Sterimol/B2: 3.10685  Sterimol/B3: 3.38867
  Sterimol/B4: 5.15066  Sterimol/L: 10.1924 
 
 Surface and Volume Properties
  Accessible surface: 343.271  Positive charged surface: 282.525  Negative charged surface: 60.7461  Volume: 157.625
  Hydrophobic surface: 286.031  Hydrophilic surface: 57.24
 
 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:


MMs03715314
PUBCHEM-ZINC06412117