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ASINEX-ZINC04838259

 MMsINC code: MMs00376608
Type: Neutral
Formula: C20H18N3+
SMILES:   [nH+]1c(-c2ccccc2)c(CC)c(-c2ccccc2)c(C#N)c1N
InChI:   InChI=1/C20H17N3/c1-2-16-18(14-9-5-3-6-10-14)17(13-21)20(22)23-19(16)15-11-7-4-8-12-15/h3-12H,2H2,1H3,(H2,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.385 g/mol  logS: -5.98267  SlogP: 3.85095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140827  Sterimol/B1: 2.40728  Sterimol/B2: 2.57205  Sterimol/B3: 4.98085
  Sterimol/B4: 8.29518  Sterimol/L: 15.1723 
 
 Surface and Volume Properties
  Accessible surface: 550.917  Positive charged surface: 340.282  Negative charged surface: 210.347  Volume: 312.125
  Hydrophobic surface: 393.79  Hydrophilic surface: 157.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00376609
ASINEX-ZINC04838259