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IBS-ZINC05451023

 MMsINC code: MMs01947772
Type: Neutral
Formula: C23H21N3O3
SMILES:   o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)COc1ccc(cc1)CC
InChI:   InChI=1/C23H21N3O3/c1-2-16-7-11-19(12-8-16)28-15-21(27)25-14-17-5-9-18(10-6-17)23-26-22-20(29-23)4-3-13-24-22/h3-13H,2,14-15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -8.13202  SlogP: 4.41377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264214  Sterimol/B1: 2.12211  Sterimol/B2: 2.95464  Sterimol/B3: 4.67415
  Sterimol/B4: 7.03996  Sterimol/L: 23.5615 
 
 Surface and Volume Properties
  Accessible surface: 716.707  Positive charged surface: 452.509  Negative charged surface: 264.198  Volume: 376.875
  Hydrophobic surface: 564.237  Hydrophilic surface: 152.47
 
 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.