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ENAMINE-ZINC04864158

 MMsINC code: MMs01558803
Type: Neutral
Formula: C24H21N4+
SMILES:   [nH+]1ccn(c1)-c1ccc(cc1)/C(=N\N=C(c1ccccc1)c1ccccc1)/C
InChI:   InChI=1/C24H20N4/c1-19(20-12-14-23(15-13-20)28-17-16-25-18-28)26-27-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18H,1H3/p+1/b26-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.46 g/mol  logS: -6.16346  SlogP: 4.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309342  Sterimol/B1: 2.09631  Sterimol/B2: 3.14963  Sterimol/B3: 3.70969
  Sterimol/B4: 9.63979  Sterimol/L: 20.0275 
 
 Surface and Volume Properties
  Accessible surface: 673.622  Positive charged surface: 448.718  Negative charged surface: 224.904  Volume: 378.125
  Hydrophobic surface: 545.566  Hydrophilic surface: 128.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01558804
ENAMINE-ZINC04864158