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PUBCHEM-ZINC05889286

 MMsINC code: MMs03430860
Type: Neutral
Formula: C22H18N6O
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C22H18N6O/c1-29-15-6-2-12(3-7-15)21-25-17-9-5-14(11-19(17)27-21)22-26-16-8-4-13(20(23)24)10-18(16)28-22/h2-11H,1H3,(H3,23,24)(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.427 g/mol  logS: -8.09886  SlogP: 4.06587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000916935  Sterimol/B1: 2.37497  Sterimol/B2: 2.37513  Sterimol/B3: 2.8814
  Sterimol/B4: 6.82098  Sterimol/L: 23.5321 
 
 Surface and Volume Properties
  Accessible surface: 664.554  Positive charged surface: 402.638  Negative charged surface: 261.916  Volume: 361.625
  Hydrophobic surface: 472.225  Hydrophilic surface: 192.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs03430861
PUBCHEM-ZINC05889286