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ASINEX-ZINC00921305

 MMsINC code: MMs00221257
Type: Neutral
Formula: C26H28N4O4
SMILES:   O(C)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(O)cc2)C(=O)c2nccnc2)cc1
InChI:   InChI=1/C26H28N4O4/c1-34-22-13-9-20(10-14-22)30(26(33)23-17-27-15-16-28-23)24(18-7-11-21(31)12-8-18)25(32)29-19-5-3-2-4-6-19/h7-17,19,24,31H,2-6H2,1H3,(H,29,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.534 g/mol  logS: -3.98556  SlogP: 4.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163358  Sterimol/B1: 4.09195  Sterimol/B2: 5.60894  Sterimol/B3: 5.82672
  Sterimol/B4: 7.61502  Sterimol/L: 17.3695 
 
 Surface and Volume Properties
  Accessible surface: 711.472  Positive charged surface: 534.419  Negative charged surface: 177.053  Volume: 438
  Hydrophobic surface: 587.785  Hydrophilic surface: 123.687
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.