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NCID-ZINC04707345

 MMsINC code: MMs02395412
Type: Neutral
Formula: C26H21N5O3
SMILES:   Oc1ccc(N=Nc2ccc(cc2)-c2ccc(N=Nc3ccc(N)cc3C)cc2)cc1C(O)=O
InChI:   InChI=1/C26H21N5O3/c1-16-14-19(27)6-12-24(16)31-29-21-9-4-18(5-10-21)17-2-7-20(8-3-17)28-30-22-11-13-25(32)23(15-22)26(33)34/h2-15,32H,27H2,1H3,(H,33,34)/b30-28+,31-29+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.486 g/mol  logS: -7.08566  SlogP: 7.47882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000829691  Sterimol/B1: 2.11528  Sterimol/B2: 2.15648  Sterimol/B3: 2.5095
  Sterimol/B4: 7.28037  Sterimol/L: 26.1669 
 
 Surface and Volume Properties
  Accessible surface: 771.583  Positive charged surface: 423.354  Negative charged surface: 337.044  Volume: 425.125
  Hydrophobic surface: 578.078  Hydrophilic surface: 193.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02395413
NCID-ZINC04707345