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IBS-ZINC02279037

 MMsINC code: MMs01822483
Type: Neutral
Formula: C26H20ClN3O2
SMILES:   Clc1ccc(cc1)Cn1c2c(cccc2)c(\C=N\NC(=O)c2oc3c(c2)cccc3)c1C
InChI:   InChI=1/C26H20ClN3O2/c1-17-22(15-28-29-26(31)25-14-19-6-2-5-9-24(19)32-25)21-7-3-4-8-23(21)30(17)16-18-10-12-20(27)13-11-18/h2-15H,16H2,1H3,(H,29,31)/b28-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.918 g/mol  logS: -8.13589  SlogP: 6.42792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423936  Sterimol/B1: 2.19093  Sterimol/B2: 3.0721  Sterimol/B3: 7.1219
  Sterimol/B4: 8.30004  Sterimol/L: 21.272 
 
 Surface and Volume Properties
  Accessible surface: 728.187  Positive charged surface: 361.52  Negative charged surface: 355.046  Volume: 414.75
  Hydrophobic surface: 631.924  Hydrophilic surface: 96.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.