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ENAMINE-ZINC03621803

 MMsINC code: MMs01526323
Type: Neutral
Formula: C10H16N+
SMILES:   [NH3+]CC(CC)c1ccccc1
InChI:   InChI=1/C10H15N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2,8,11H2,1H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -1.80387  SlogP: 1.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244656  Sterimol/B1: 2.33551  Sterimol/B2: 3.62585  Sterimol/B3: 3.84775
  Sterimol/B4: 6.22596  Sterimol/L: 10.9044 
 
 Surface and Volume Properties
  Accessible surface: 377.268  Positive charged surface: 276.554  Negative charged surface: 100.714  Volume: 178
  Hydrophobic surface: 284.437  Hydrophilic surface: 92.831
 
 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


MMs01526324
ENAMINE-ZINC03621803