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IBS-ZINC05452189

 MMsINC code: MMs01948939
Type: Neutral
Formula: C23H22N4O3
SMILES:   o1cccc1-c1nc(n(n1)C(=O)CCc1ccccc1)NCc1ccc(OC)cc1
InChI:   InChI=1/C23H22N4O3/c1-29-19-12-9-18(10-13-19)16-24-23-25-22(20-8-5-15-30-20)26-27(23)21(28)14-11-17-6-3-2-4-7-17/h2-10,12-13,15H,11,14,16H2,1H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -6.44558  SlogP: 4.69817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562862  Sterimol/B1: 2.36703  Sterimol/B2: 2.98723  Sterimol/B3: 4.75638
  Sterimol/B4: 12.2841  Sterimol/L: 19.2478 
 
 Surface and Volume Properties
  Accessible surface: 739.61  Positive charged surface: 453.777  Negative charged surface: 285.833  Volume: 389
  Hydrophobic surface: 637.067  Hydrophilic surface: 102.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.