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PUBCHEM-ZINC05966248

 MMsINC code: MMs03466057
Type: Ionized
Formula: C9H16N+
SMILES:   [NH+]1(CCC(=CC1)C1CC1)C
InChI:   InChI=1/C9H15N/c1-10-6-4-9(5-7-10)8-2-3-8/h4,8H,2-3,5-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -1.25942  SlogP: 0.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102902  Sterimol/B1: 2.55365  Sterimol/B2: 3.40437  Sterimol/B3: 3.58519
  Sterimol/B4: 3.60762  Sterimol/L: 10.9904 
 
 Surface and Volume Properties
  Accessible surface: 355.709  Positive charged surface: 301.561  Negative charged surface: 54.148  Volume: 165.875
  Hydrophobic surface: 264.044  Hydrophilic surface: 91.665
 
 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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Parent related molecule:


MMs03466056
PUBCHEM-ZINC05966248