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CHEMBLOCK-ZINC00708145

 MMsINC code: MMs00506982
Type: Neutral
Formula: C23H20N4O3
SMILES:   o1cccc1CNC(=O)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C23H20N4O3/c1-16-9-11-17(12-10-16)22(28)26-21-20(23(29)24-14-19-8-5-13-30-19)15-25-27(21)18-6-3-2-4-7-18/h2-13,15H,14H2,1H3,(H,24,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.95956  SlogP: 4.22242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549434  Sterimol/B1: 2.2606  Sterimol/B2: 3.26391  Sterimol/B3: 3.94511
  Sterimol/B4: 11.2191  Sterimol/L: 18.4015 
 
 Surface and Volume Properties
  Accessible surface: 692.705  Positive charged surface: 381.967  Negative charged surface: 310.738  Volume: 380.875
  Hydrophobic surface: 594.842  Hydrophilic surface: 97.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.