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ASINEX-ZINC01335791

 MMsINC code: MMs00238560
Type: Neutral
Formula: C26H26N4O4
SMILES:   O(C)c1cc2C=C(CN(Cc3cccnc3)C(=O)NCc3ccccc3)C(=O)Nc2cc1OC
InChI:   InChI=1/C26H26N4O4/c1-33-23-12-20-11-21(25(31)29-22(20)13-24(23)34-2)17-30(16-19-9-6-10-27-14-19)26(32)28-15-18-7-4-3-5-8-18/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.518 g/mol  logS: -4.511  SlogP: 4.3791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105483  Sterimol/B1: 2.28064  Sterimol/B2: 3.26642  Sterimol/B3: 6.8619
  Sterimol/B4: 9.18725  Sterimol/L: 18.606 
 
 Surface and Volume Properties
  Accessible surface: 761.015  Positive charged surface: 541.595  Negative charged surface: 219.42  Volume: 437.625
  Hydrophobic surface: 628.807  Hydrophilic surface: 132.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.