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ACDBLOCKS-ZINC03732269

 MMsINC code: MMs00001461
Type: Neutral
Formula: C11H16N+
SMILES:   [NH2+]1CCCC1c1ccccc1C
InChI:   InChI=1/C11H15N/c1-9-5-2-3-6-10(9)11-7-4-8-12-11/h2-3,5-6,11-12H,4,7-8H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.256 g/mol  logS: -2.12729  SlogP: 1.48882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144537  Sterimol/B1: 1.97886  Sterimol/B2: 3.11334  Sterimol/B3: 3.62925
  Sterimol/B4: 6.84273  Sterimol/L: 11.0393 
 
 Surface and Volume Properties
  Accessible surface: 378.605  Positive charged surface: 274.637  Negative charged surface: 103.968  Volume: 185.75
  Hydrophobic surface: 335.322  Hydrophilic surface: 43.283
 
 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


MMs00001462
ACDBLOCKS-ZINC03732269