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CHEMSTAR-ZINC04044752

 MMsINC code: MMs01089234
Type: Neutral
Formula: C26H22N4O4
SMILES:   Oc1c2c(cccc2)c(N=Nc2ccccc2)cc1C(=O)Nc1cc(ccc1N(C)C)C(O)=O
InChI:   InChI=1/C26H22N4O4/c1-30(2)23-13-12-16(26(33)34)14-22(23)27-25(32)20-15-21(29-28-17-8-4-3-5-9-17)18-10-6-7-11-19(18)24(20)31/h3-15,31H,1-2H3,(H,27,32)(H,33,34)/b29-28+

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Potential Energy
Epot(MMFF94)=189.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.486 g/mol  logS: -6.66041  SlogP: 5.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480783  Sterimol/B1: 3.53786  Sterimol/B2: 3.5438  Sterimol/B3: 4.17309
  Sterimol/B4: 11.0392  Sterimol/L: 18.2433 
 
 Surface and Volume Properties
  Accessible surface: 732.683  Positive charged surface: 438.319  Negative charged surface: 284.12  Volume: 423.75
  Hydrophobic surface: 575.603  Hydrophilic surface: 157.08
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01089235
CHEMSTAR-ZINC04044752