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CHEMBRIDGE-ZINC01756694

 MMsINC code: MMs00695595
Type: Neutral
Formula: C25H23N3O2
SMILES:   OC(=O)c1cc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C(C)(C)C)ccc1
InChI:   InChI=1/C25H23N3O2/c1-25(2,3)18-13-11-16(12-14-18)22-27-21-10-5-4-9-20(21)23(28-22)26-19-8-6-7-17(15-19)24(29)30/h4-15H,1-3H3,(H,29,30)(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -8.74064  SlogP: 6.0361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401571  Sterimol/B1: 2.34366  Sterimol/B2: 4.8996  Sterimol/B3: 7.52873
  Sterimol/B4: 7.95859  Sterimol/L: 15.8912 
 
 Surface and Volume Properties
  Accessible surface: 665.797  Positive charged surface: 382.799  Negative charged surface: 272.183  Volume: 391
  Hydrophobic surface: 480.387  Hydrophilic surface: 185.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00695596
CHEMBRIDGE-ZINC01756694