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CHEMBLOCK-ZINC00753944

 MMsINC code: MMs00509203
Type: Neutral
Formula: C23H20N4O3
SMILES:   o1cccc1CNC(=O)c1cnn(c1NC(=O)c1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C23H20N4O3/c1-16-7-5-8-17(13-16)22(28)26-21-20(23(29)24-14-19-11-6-12-30-19)15-25-27(21)18-9-3-2-4-10-18/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)=115.274 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: 0.071272  Sterimol/B1: 2.15694  Sterimol/B2: 2.36502  Sterimol/B3: 5.69073
  Sterimol/B4: 9.94794  Sterimol/L: 18.2911 
 
 Surface and Volume Properties
  Accessible surface: 695.374  Positive charged surface: 384.322  Negative charged surface: 311.052  Volume: 380.75
  Hydrophobic surface: 597.091  Hydrophilic surface: 98.283
 
 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.