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ENAMINE-ZINC03341996

 MMsINC code: MMs01383654
Type: Neutral
Formula: C30H23ClN4O3
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OC)\C=N\NC(=O)c1cc(nc2c1cccc2)-c1cccn
c1
InChI:   InChI=1/C30H23ClN4O3/c1-37-29-15-21(10-13-28(29)38-19-20-8-11-23(31)12-9-20)17-33-35-30(36)25-16-27(22-5-4-14-32-18-22)34-26-7-3-2-6-24(25)26/h2-18H,19H2,1H3,(H,35,36)/b33-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.992 g/mol  logS: -7.86668  SlogP: 6.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112512  Sterimol/B1: 2.39872  Sterimol/B2: 3.26387  Sterimol/B3: 3.96401
  Sterimol/B4: 11.2296  Sterimol/L: 25.7326 
 
 Surface and Volume Properties
  Accessible surface: 869.512  Positive charged surface: 506.039  Negative charged surface: 352.948  Volume: 485.375
  Hydrophobic surface: 750.436  Hydrophilic surface: 119.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.