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NCID-ZINC04821913

 MMsINC code: MMs02409489
Type: Neutral
Formula: C26H29N7O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N\C)/NC)c1ccc(cc1N)C(=O)Nc1ccc(cc1)/C(=N/
C)/NC
InChI:   InChI=1/C26H29N7O2/c1-28-23(29-2)16-5-10-19(11-6-16)32-25(34)18-9-14-21(22(27)15-18)26(35)33-20-12-7-17(8-13-20)24(30-3)31-4/h5-15H,27H2,1-4H3,(H,28,29)(H,30,31)(H,32,34)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.565 g/mol  logS: -5.52754  SlogP: 2.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735477  Sterimol/B1: 2.55069  Sterimol/B2: 3.33261  Sterimol/B3: 4.40807
  Sterimol/B4: 5.59797  Sterimol/L: 26.6192 
 
 Surface and Volume Properties
  Accessible surface: 824.744  Positive charged surface: 603.504  Negative charged surface: 221.24  Volume: 454.875
  Hydrophobic surface: 643.119  Hydrophilic surface: 181.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.