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ASINEX-ZINC00761405

 MMsINC code: MMs00157620
Type: Neutral
Formula: C15H17N2+
SMILES:   [NH+]1(CCc2c(C1)cccc2)Cc1ncccc1
InChI:   InChI=1/C15H16N2/c1-2-6-14-11-17(10-8-13(14)5-1)12-15-7-3-4-9-16-15/h1-7,9H,8,10-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.315 g/mol  logS: -2.07849  SlogP: 1.75557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848947  Sterimol/B1: 2.95892  Sterimol/B2: 3.54082  Sterimol/B3: 3.90944
  Sterimol/B4: 5.73297  Sterimol/L: 13.741 
 
 Surface and Volume Properties
  Accessible surface: 461.106  Positive charged surface: 322.021  Negative charged surface: 139.084  Volume: 243
  Hydrophobic surface: 433.29  Hydrophilic surface: 27.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00157621
ASINEX-ZINC00761405