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CHEMBRIDGE-ZINC01124251

 MMsINC code: MMs00665376
Type: Neutral
Formula: C23H21N3O2
SMILES:   O(CC(=O)Nc1c(n(nc1C)-c1ccccc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-16-23(17(2)26(25-16)20-10-4-3-5-11-20)24-22(27)15-28-21-13-12-18-8-6-7-9-19(18)14-21/h3-14H,15H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -6.09026  SlogP: 4.65984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336544  Sterimol/B1: 2.19751  Sterimol/B2: 2.25607  Sterimol/B3: 5.23704
  Sterimol/B4: 6.5087  Sterimol/L: 21.9296 
 
 Surface and Volume Properties
  Accessible surface: 667.482  Positive charged surface: 373.736  Negative charged surface: 283.732  Volume: 366.375
  Hydrophobic surface: 604.269  Hydrophilic surface: 63.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.