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ENAMINE-ZINC03236816

 MMsINC code: MMs01322393
Type: Neutral
Formula: C23H17N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1cc2c(nccc2)cc1
InChI:   InChI=1/C23H16N4/c1-2-8-19-17(7-1)23-26-20-9-3-4-10-21(20)27(23)22(25-19)16-11-12-18-15(14-16)6-5-13-24-18/h1-14,22,25H/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.417 g/mol  logS: -6.54233  SlogP: 4.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11143  Sterimol/B1: 3.57364  Sterimol/B2: 3.93284  Sterimol/B3: 4.04821
  Sterimol/B4: 9.1621  Sterimol/L: 15.8 
 
 Surface and Volume Properties
  Accessible surface: 582.442  Positive charged surface: 358.121  Negative charged surface: 220.481  Volume: 340.75
  Hydrophobic surface: 507.512  Hydrophilic surface: 74.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01322394
ENAMINE-ZINC03236816