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PUBCHEM-ZINC02850671

 MMsINC code: MMs02938024
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1ccc(cc1)C)-c1cc(NC(=O)Cc2ccccc2)ccc1
InChI:   InChI=1/C23H19N3O2/c1-16-10-12-18(13-11-16)22-25-26-23(28-22)19-8-5-9-20(15-19)24-21(27)14-17-6-3-2-4-7-17/h2-13,15H,14H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -8.54295  SlogP: 4.89319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024726  Sterimol/B1: 3.70474  Sterimol/B2: 3.74481  Sterimol/B3: 4.59362
  Sterimol/B4: 7.97218  Sterimol/L: 19.2011 
 
 Surface and Volume Properties
  Accessible surface: 678.578  Positive charged surface: 385.137  Negative charged surface: 293.44  Volume: 359.875
  Hydrophobic surface: 577.193  Hydrophilic surface: 101.385
 
 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.