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NCID-ZINC04758225

 MMsINC code: MMs02400539
Type: Neutral
Formula: C26H26N6O2
SMILES:   O=C(Nc1ccc(cc1)C(NC)=N)c1ccc(cc1)\C=C/C(=O)Nc1ccc(cc1)C(NC)=
N
InChI:   InChI=1/C26H26N6O2/c1-29-24(27)18-8-12-21(13-9-18)31-23(33)16-5-17-3-6-20(7-4-17)26(34)32-22-14-10-19(11-15-22)25(28)30-2/h3-16H,1-2H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34)/b16-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.534 g/mol  logS: -6.52446  SlogP: 3.68034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544264  Sterimol/B1: 3.52783  Sterimol/B2: 4.04429  Sterimol/B3: 4.06482
  Sterimol/B4: 11.1031  Sterimol/L: 19.6157 
 
 Surface and Volume Properties
  Accessible surface: 790.917  Positive charged surface: 524.38  Negative charged surface: 266.537  Volume: 441.625
  Hydrophobic surface: 605.455  Hydrophilic surface: 185.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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: no related molecules available.