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ACROSORGANICS-ZINC00016827

 MMsINC code: MMs00002777
Type: Neutral
Formula: C13H15N2+
SMILES:   [nH+]1c2c(CCCC2)c(N)c2c1cccc2
InChI:   InChI=1/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.277 g/mol  logS: -2.75872  SlogP: 2.11484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032899  Sterimol/B1: 2.92289  Sterimol/B2: 2.94604  Sterimol/B3: 4.2823
  Sterimol/B4: 4.55746  Sterimol/L: 12.3043 
 
 Surface and Volume Properties
  Accessible surface: 406.611  Positive charged surface: 288.971  Negative charged surface: 112.799  Volume: 208
  Hydrophobic surface: 333.369  Hydrophilic surface: 73.242
 
 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


MMs00002778
ACROSORGANICS-ZINC00016827