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ACROSORGANICS-ZINC00066066

 MMsINC code: MMs00003657
Type: Neutral
Formula: C11H17N2+
SMILES:   [NH2+]1CCN(CC1)c1cc(ccc1)C
InChI:   InChI=1/C11H16N2/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -1.6776  SlogP: 0.37842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847276  Sterimol/B1: 2.39216  Sterimol/B2: 2.97414  Sterimol/B3: 3.89181
  Sterimol/B4: 6.03159  Sterimol/L: 11.6978 
 
 Surface and Volume Properties
  Accessible surface: 404.026  Positive charged surface: 317.484  Negative charged surface: 86.542  Volume: 196.875
  Hydrophobic surface: 336.603  Hydrophilic surface: 67.423
 
 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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Ions/Tautomers related molecules


MMs00003658
ACROSORGANICS-ZINC00066066