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ASINEX-ZINC02489377

 MMsINC code: MMs00273181
Type: Neutral
Formula: C19H23N2+
SMILES:   [NH3+]CCCc1c2c(n(Cc3ccccc3)c1C)cccc2
InChI:   InChI=1/C19H22N2/c1-15-17(11-7-13-20)18-10-5-6-12-19(18)21(15)14-16-8-3-2-4-9-16/h2-6,8-10,12H,7,11,13-14,20H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -3.55385  SlogP: 3.43889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190444  Sterimol/B1: 2.41878  Sterimol/B2: 3.20141  Sterimol/B3: 6.50626
  Sterimol/B4: 8.00504  Sterimol/L: 13.5475 
 
 Surface and Volume Properties
  Accessible surface: 554.463  Positive charged surface: 379.513  Negative charged surface: 170.945  Volume: 307
  Hydrophobic surface: 462.777  Hydrophilic surface: 91.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00273182
ASINEX-ZINC02489377