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PUBCHEM-ZINC05884478

 MMsINC code: MMs03428083
Type: Neutral
Formula: C23H20N6O
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C23H20N6O/c1-2-30-16-7-3-13(4-8-16)22-26-18-10-6-15(12-20(18)28-22)23-27-17-9-5-14(21(24)25)11-19(17)29-23/h3-12H,2H2,1H3,(H3,24,25)(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.454 g/mol  logS: -8.42607  SlogP: 4.45597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00151256  Sterimol/B1: 2.37464  Sterimol/B2: 2.37591  Sterimol/B3: 3.26882
  Sterimol/B4: 6.58615  Sterimol/L: 24.4648 
 
 Surface and Volume Properties
  Accessible surface: 697.343  Positive charged surface: 423.106  Negative charged surface: 274.237  Volume: 379.5
  Hydrophobic surface: 481.933  Hydrophilic surface: 215.41
 
 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


MMs03428084
PUBCHEM-ZINC05884478