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NCID-ZINC05046174

 MMsINC code: MMs02431657
Type: Neutral
Formula: C8H16N+
SMILES:   [NH3+]C1C2CC(CC2)C1C
InChI:   InChI=1/C8H15N/c1-5-6-2-3-7(4-6)8(5)9/h5-8H,2-4,9H2,1H3/p+1/t5-,6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.223 g/mol  logS: -1.03015  SlogP: 0.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.518659  Sterimol/B1: 2.57872  Sterimol/B2: 3.10314  Sterimol/B3: 3.9286
  Sterimol/B4: 5.16782  Sterimol/L: 8.39033 
 
 Surface and Volume Properties
  Accessible surface: 314.663  Positive charged surface: 263.753  Negative charged surface: 50.9097  Volume: 145.625
  Hydrophobic surface: 244.29  Hydrophilic surface: 70.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs02431658
NCID-ZINC05046174