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ENAMINE-ZINC05072615

 MMsINC code: MMs01583726
Type: Neutral
Formula: C24H20N5+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1cn(nc1C)-c1ccccc1
InChI:   InChI=1/C24H19N5/c1-16-19(15-28(27-16)17-9-3-2-4-10-17)24-25-20-12-6-5-11-18(20)23-26-21-13-7-8-14-22(21)29(23)24/h2-15,24-25H,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.459 g/mol  logS: -6.42109  SlogP: 4.68442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350339  Sterimol/B1: 2.11297  Sterimol/B2: 5.72096  Sterimol/B3: 7.55649
  Sterimol/B4: 8.39584  Sterimol/L: 14.4768 
 
 Surface and Volume Properties
  Accessible surface: 650.374  Positive charged surface: 366.121  Negative charged surface: 284.253  Volume: 373.625
  Hydrophobic surface: 575.741  Hydrophilic surface: 74.633
 
 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


MMs01583727
ENAMINE-ZINC05072615