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CHEMBRIDGE-ZINC01117928

 MMsINC code: MMs00663801
Type: Neutral
Formula: C26H26N6O4
SMILES:   o1c2c(nc1-c1ccc(NC(=O)Cn3c4N(C)C(=O)N(C)C(=O)c4nc3)cc1)cc(cc
2)C(CC)C
InChI:   InChI=1/C26H26N6O4/c1-5-15(2)17-8-11-20-19(12-17)29-23(36-20)16-6-9-18(10-7-16)28-21(33)13-32-14-27-22-24(32)30(3)26(35)31(4)25(22)34/h6-12,14-15H,5,13H2,1-4H3,(H,28,33)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.532 g/mol  logS: -8.02001  SlogP: 4.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409666  Sterimol/B1: 3.76779  Sterimol/B2: 4.62893  Sterimol/B3: 4.64582
  Sterimol/B4: 5.53003  Sterimol/L: 24.1828 
 
 Surface and Volume Properties
  Accessible surface: 795.562  Positive charged surface: 539.579  Negative charged surface: 255.983  Volume: 450.875
  Hydrophobic surface: 587.637  Hydrophilic surface: 207.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.