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PUBCHEM-ZINC01858682

 MMsINC code: MMs02828419
Type: Neutral
Formula: C26H28N6O4
SMILES:   O(C)c1ccc(-n2c3ncnc(NC(Cc4ccccc4)C(=O)NC(C(OC)=O)(C)C)c3nc2)
cc1
InChI:   InChI=1/C26H28N6O4/c1-26(2,25(34)36-4)31-24(33)20(14-17-8-6-5-7-9-17)30-22-21-23(28-15-27-22)32(16-29-21)18-10-12-19(35-3)13-11-18/h5-13,15-16,20H,14H2,1-4H3,(H,31,33)(H,27,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.548 g/mol  logS: -6.41244  SlogP: 2.91507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419563  Sterimol/B1: 2.2801  Sterimol/B2: 2.87232  Sterimol/B3: 4.80134
  Sterimol/B4: 8.92737  Sterimol/L: 22.6624 
 
 Surface and Volume Properties
  Accessible surface: 780.532  Positive charged surface: 552.691  Negative charged surface: 227.841  Volume: 461
  Hydrophobic surface: 624.896  Hydrophilic surface: 155.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.