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NCID-ZINC04822253

 MMsINC code: MMs02409560
Type: Neutral
Formula: C26H29N7O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N\C)/NC)c1ccc(cc1N)C(=O)Nc1cc(ccc1)/C(=N\
C)/NC
InChI:   InChI=1/C26H29N7O2/c1-28-23(29-2)16-7-5-9-19(13-16)32-25(34)18-11-12-21(22(27)15-18)26(35)33-20-10-6-8-17(14-20)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)=266.23 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: 0.0101603  Sterimol/B1: 2.44938  Sterimol/B2: 3.40323  Sterimol/B3: 4.13652
  Sterimol/B4: 7.41862  Sterimol/L: 24.8534 
 
 Surface and Volume Properties
  Accessible surface: 810.19  Positive charged surface: 581.159  Negative charged surface: 229.031  Volume: 452.75
  Hydrophobic surface: 629.141  Hydrophilic surface: 181.049
 
 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.