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ACROSORGANICS-ZINC00073686

 MMsINC code: MMs00003716
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH+](Cc1c2c([nH]c1)cccc2)(C)C
InChI:   InChI=1/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -1.52184  SlogP: 1.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993478  Sterimol/B1: 2.32677  Sterimol/B2: 3.65755  Sterimol/B3: 4.32743
  Sterimol/B4: 5.21172  Sterimol/L: 11.6813 
 
 Surface and Volume Properties
  Accessible surface: 396.094  Positive charged surface: 295.043  Negative charged surface: 97.2904  Volume: 195
  Hydrophobic surface: 299.191  Hydrophilic surface: 96.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00003717
ACROSORGANICS-ZINC00073686