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CHEMBRIDGE-ZINC00457017

 MMsINC code: MMs00621352
Type: Neutral
Formula: C19H23N2+
SMILES:   [nH+]1c2c(n(Cc3ccc(cc3)C)c1CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-14(2)12-19-20-17-6-4-5-7-18(17)21(19)13-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -5.14052  SlogP: 4.27699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139847  Sterimol/B1: 2.48759  Sterimol/B2: 4.70894  Sterimol/B3: 5.33099
  Sterimol/B4: 7.31499  Sterimol/L: 13.3995 
 
 Surface and Volume Properties
  Accessible surface: 554.245  Positive charged surface: 361.19  Negative charged surface: 193.055  Volume: 308.875
  Hydrophobic surface: 481.334  Hydrophilic surface: 72.911
 
 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


MMs00621353
CHEMBRIDGE-ZINC00457017