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ASINEX-ZINC01339471

 MMsINC code: MMs00239283
Type: Neutral
Formula: C28H26N6O3
SMILES:   o1cccc1CNC(=O)C(N(C(=O)Cn1nnc2c1cccc2)c1cc(cc(c1)C)C)c1cccnc
1
InChI:   InChI=1/C28H26N6O3/c1-19-13-20(2)15-22(14-19)34(26(35)18-33-25-10-4-3-9-24(25)31-32-33)27(21-7-5-11-29-16-21)28(36)30-17-23-8-6-12-37-23/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)=143.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.555 g/mol  logS: -6.09075  SlogP: 4.75534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179152  Sterimol/B1: 2.27484  Sterimol/B2: 3.53292  Sterimol/B3: 6.20494
  Sterimol/B4: 12.0047  Sterimol/L: 16.8614 
 
 Surface and Volume Properties
  Accessible surface: 779.979  Positive charged surface: 445.827  Negative charged surface: 334.152  Volume: 469.25
  Hydrophobic surface: 650.377  Hydrophilic surface: 129.602
 
 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.