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ASINEX-ZINC01339483

 MMsINC code: MMs00239285
Type: Neutral
Formula: C28H26N6O3
SMILES:   o1cccc1CNC(=O)C(N(C(=O)Cn1nnc2c1cccc2)c1c(cccc1C)C)c1cccnc1
InChI:   InChI=1/C28H26N6O3/c1-19-8-5-9-20(2)26(19)34(25(35)18-33-24-13-4-3-12-23(24)31-32-33)27(21-10-6-14-29-16-21)28(36)30-17-22-11-7-15-37-22/h3-16,27H,17-18H2,1-2H3,(H,30,36)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.555 g/mol  logS: -5.46385  SlogP: 4.75534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18078  Sterimol/B1: 2.52522  Sterimol/B2: 6.09681  Sterimol/B3: 6.58261
  Sterimol/B4: 7.77744  Sterimol/L: 16.6936 
 
 Surface and Volume Properties
  Accessible surface: 747.11  Positive charged surface: 415.008  Negative charged surface: 332.103  Volume: 468.5
  Hydrophobic surface: 625.048  Hydrophilic surface: 122.062
 
 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.