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CHEMDIV-ZINC04786648

 MMsINC code: MMs00953522
Type: Neutral
Formula: C26H23ClN4O3
SMILES:   Clc1ccc(NC(=O)C=2C(n3c4c(nc3NC=2C)cccc4)c2cccc(OC)c2OC)cc1
InChI:   InChI=1/C26H23ClN4O3/c1-15-22(25(32)29-17-13-11-16(27)12-14-17)23(18-7-6-10-21(33-2)24(18)34-3)31-20-9-5-4-8-19(20)30-26(31)28-15/h4-14,23H,1-3H3,(H,28,30)(H,29,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.948 g/mol  logS: -7.43333  SlogP: 5.73  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264409  Sterimol/B1: 2.27385  Sterimol/B2: 2.68584  Sterimol/B3: 6.88788
  Sterimol/B4: 9.42512  Sterimol/L: 18.5466 
 
 Surface and Volume Properties
  Accessible surface: 699.867  Positive charged surface: 399.359  Negative charged surface: 300.508  Volume: 432.625
  Hydrophobic surface: 621.508  Hydrophilic surface: 78.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.