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CHEMBRIDGE-ZINC00477459

 MMsINC code: MMs00629758
Type: Neutral
Formula: C17H19N2+
SMILES:   [nH+]1c2c([nH]c1-c1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C17H18N2/c1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16/h4-11H,1-3H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -6.48543  SlogP: 3.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389629  Sterimol/B1: 2.50688  Sterimol/B2: 2.83898  Sterimol/B3: 4.56275
  Sterimol/B4: 5.05171  Sterimol/L: 15.9718 
 
 Surface and Volume Properties
  Accessible surface: 506.528  Positive charged surface: 334.839  Negative charged surface: 171.689  Volume: 272.625
  Hydrophobic surface: 397.802  Hydrophilic surface: 108.726
 
 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


MMs00629759
CHEMBRIDGE-ZINC00477459