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CHEMBRIDGE-ZINC02991802

 MMsINC code: MMs00747363
Type: Neutral
Formula: C25H23N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1
InChI:   InChI=1/C25H23N3O2/c1-25(2,3)20-14-12-17(13-15-20)22(29)26-21-11-7-10-19(16-21)24-28-27-23(30-24)18-8-5-4-6-9-18/h4-16H,1-3H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -10.0271  SlogP: 5.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156216  Sterimol/B1: 2.52757  Sterimol/B2: 2.97899  Sterimol/B3: 4.17662
  Sterimol/B4: 8.46871  Sterimol/L: 22.4681 
 
 Surface and Volume Properties
  Accessible surface: 710.36  Positive charged surface: 394.135  Negative charged surface: 316.225  Volume: 395
  Hydrophobic surface: 556.701  Hydrophilic surface: 153.659
 
 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.