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ENAMINE-ZINC05072589

 MMsINC code: MMs01583689
Type: Neutral
Formula: C23H19N4+
SMILES:   [nH+]1c2c(n(c1Cc1ccccc1)-c1[nH]nc(c1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H18N4/c1-3-9-17(10-4-1)15-22-24-19-13-7-8-14-21(19)27(22)23-16-20(25-26-23)18-11-5-2-6-12-18/h1-14,16H,15H2,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.433 g/mol  logS: -6.27529  SlogP: 4.42547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129656  Sterimol/B1: 2.53802  Sterimol/B2: 3.07449  Sterimol/B3: 5.2182
  Sterimol/B4: 10.7164  Sterimol/L: 15.577 
 
 Surface and Volume Properties
  Accessible surface: 609.562  Positive charged surface: 365.451  Negative charged surface: 244.11  Volume: 354
  Hydrophobic surface: 539.173  Hydrophilic surface: 70.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01583690
ENAMINE-ZINC05072589