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ASINEX-ZINC04696920

 MMsINC code: MMs00360615
Type: Neutral
Formula: C26H27N5
SMILES:   N=1C(Cc2c(cccc2)C=1/C(=N/Nc1ccc(cc1)C)/N=Nc1ccc(cc1)C)(C)C
InChI:   InChI=1/C26H27N5/c1-18-9-13-21(14-10-18)28-30-25(31-29-22-15-11-19(2)12-16-22)24-23-8-6-5-7-20(23)17-26(3,4)27-24/h5-16,28H,17H2,1-4H3/b30-25-,31-29+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.537 g/mol  logS: -7.4372  SlogP: 6.63671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272629  Sterimol/B1: 3.40847  Sterimol/B2: 3.48972  Sterimol/B3: 3.91986
  Sterimol/B4: 10.2985  Sterimol/L: 17.7631 
 
 Surface and Volume Properties
  Accessible surface: 715.237  Positive charged surface: 418.148  Negative charged surface: 297.089  Volume: 422.625
  Hydrophobic surface: 647.493  Hydrophilic surface: 67.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.