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NCID-ZINC04900991

 MMsINC code: MMs02415334
Type: Neutral
Formula: C8H16N+
SMILES:   [NH+](C)(C)C1CCCC=C1
InChI:   InChI=1/C8H15N/c1-9(2)8-6-4-3-5-7-8/h4,6,8H,3,5,7H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.66455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.223 g/mol  logS: -0.71761  SlogP: 0.2396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237277  Sterimol/B1: 2.40955  Sterimol/B2: 3.74846  Sterimol/B3: 4.01201
  Sterimol/B4: 4.46364  Sterimol/L: 10.1823 
 
 Surface and Volume Properties
  Accessible surface: 334.475  Positive charged surface: 290.892  Negative charged surface: 43.5833  Volume: 154.625
  Hydrophobic surface: 260.628  Hydrophilic surface: 73.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02415335
NCID-ZINC04900991