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ACROSORGANICS-ZINC00164674

 MMsINC code: MMs00006243
Type: Neutral
Formula: C7H11N2+
SMILES:   [nH+]1ccc(N(C)C)cc1
InChI:   InChI=1/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: -0.02976  SlogP: 0.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033848  Sterimol/B1: 2.37906  Sterimol/B2: 2.37976  Sterimol/B3: 2.39865
  Sterimol/B4: 4.89198  Sterimol/L: 9.83215 
 
 Surface and Volume Properties
  Accessible surface: 315.087  Positive charged surface: 287.405  Negative charged surface: 27.6819  Volume: 140.125
  Hydrophobic surface: 242.984  Hydrophilic surface: 72.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00006244
ACROSORGANICS-ZINC00164674