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CHEMBRIDGE-ZINC01142982

 MMsINC code: MMs00670491
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(NC(=O)CCc2ccccc2)ccc1
InChI:   InChI=1/C23H19N3O2/c27-21(15-14-17-8-3-1-4-9-17)24-20-13-7-12-19(16-20)23-26-25-22(28-23)18-10-5-2-6-11-18/h1-13,16H,14-15H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -7.95095  SlogP: 4.97487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166149  Sterimol/B1: 3.20352  Sterimol/B2: 3.58382  Sterimol/B3: 3.64065
  Sterimol/B4: 8.11702  Sterimol/L: 22.0003 
 
 Surface and Volume Properties
  Accessible surface: 683.183  Positive charged surface: 378.712  Negative charged surface: 304.472  Volume: 361.375
  Hydrophobic surface: 576.987  Hydrophilic surface: 106.196
 
 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.