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CHEMBRIDGE-ZINC01118130

 MMsINC code: MMs00663849
Type: Neutral
Formula: C24H21N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(NC(=O)CCCc2ccccc2)ccc1
InChI:   InChI=1/C24H21N3O2/c28-22(16-7-11-18-9-3-1-4-10-18)25-21-15-8-14-20(17-21)24-27-26-23(29-24)19-12-5-2-6-13-19/h1-6,8-10,12-15,17H,7,11,16H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -8.46617  SlogP: 5.36497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237856  Sterimol/B1: 2.51196  Sterimol/B2: 3.32427  Sterimol/B3: 4.09926
  Sterimol/B4: 9.96144  Sterimol/L: 20.2575 
 
 Surface and Volume Properties
  Accessible surface: 713.328  Positive charged surface: 402.052  Negative charged surface: 311.276  Volume: 379.5
  Hydrophobic surface: 606.767  Hydrophilic surface: 106.561
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.