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CHEMDIV-ZINC04910789

MMsINC code: MMs00964497

Type: Neutral
Formula: C22H19N3O2
SMILES:   o1cccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1C
InChI:   InChI=1/C22H19N3O2/c1-15-7-2-4-10-19(15)24-21-13-18(17-9-3-5-11-20(17)25-21)22(26)23-14-16-8-6-12-27-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -5.73107  SlogP: 5.07622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364628  Sterimol/B1: 2.19267  Sterimol/B2: 2.19603  Sterimol/B3: 4.52393
  Sterimol/B4: 11.0034  Sterimol/L: 16.6399 
 
 Surface and Volume Properties
  Accessible surface: 631.915  Positive charged surface: 348.788  Negative charged surface: 278.259  Volume: 348.375
  Hydrophobic surface: 551.206  Hydrophilic surface: 80.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.