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PUBCHEM-ZINC05999160

 MMsINC code: MMs03483234
Type: Neutral
Formula: C21H28N4O4
SMILES:   O(CCCCCOc1ccc(cc1OC)C(N)=N)c1ccc(cc1OC)C(N)=N
InChI:   InChI=1/C21H28N4O4/c1-26-18-12-14(20(22)23)6-8-16(18)28-10-4-3-5-11-29-17-9-7-15(21(24)25)13-19(17)27-2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H3,22,23)(H3,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -4.89181  SlogP: 2.90004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00487316  Sterimol/B1: 2.3785  Sterimol/B2: 2.38871  Sterimol/B3: 2.55938
  Sterimol/B4: 8.1096  Sterimol/L: 23.2554 
 
 Surface and Volume Properties
  Accessible surface: 745.463  Positive charged surface: 552.421  Negative charged surface: 193.042  Volume: 390.5
  Hydrophobic surface: 491.187  Hydrophilic surface: 254.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03483235
PUBCHEM-ZINC05999160