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ACROSORGANICS-ZINC01090563

 MMsINC code: MMs00008664
Type: Neutral
Formula: C8H12N+
SMILES:   [NH2+](Cc1ccccc1)C
InChI:   InChI=1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.191 g/mol  logS: -1.10099  SlogP: 0.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745438  Sterimol/B1: 2.46212  Sterimol/B2: 3.07231  Sterimol/B3: 3.6494
  Sterimol/B4: 3.65019  Sterimol/L: 10.9945 
 
 Surface and Volume Properties
  Accessible surface: 334.959  Positive charged surface: 248.837  Negative charged surface: 86.1216  Volume: 143.25
  Hydrophobic surface: 273.614  Hydrophilic surface: 61.345
 
 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


MMs00008665
ACROSORGANICS-ZINC01090563