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CHEMBRIDGE-ZINC01833685

 MMsINC code: MMs00698960
Type: Neutral
Formula: C25H23N3O2
SMILES:   OC(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C25H23N3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)23(28-22)26-19-14-10-17(11-15-19)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)=114.023 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: 0.0392206  Sterimol/B1: 2.39278  Sterimol/B2: 4.85065  Sterimol/B3: 6.49363
  Sterimol/B4: 9.02976  Sterimol/L: 15.6745 
 
 Surface and Volume Properties
  Accessible surface: 668.906  Positive charged surface: 383.667  Negative charged surface: 274.425  Volume: 391.625
  Hydrophobic surface: 481.455  Hydrophilic surface: 187.451
 
 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


MMs00698961
CHEMBRIDGE-ZINC01833685