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CHEMBRIDGE-ZINC01833685

 MMsINC code: MMs00698961
Type: Ionized
Formula: C25H22N3O2-
SMILES:   O=C([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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.47 g/mol  logS: -9.00109  SlogP: 4.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424211  Sterimol/B1: 2.46355  Sterimol/B2: 4.80015  Sterimol/B3: 7.4464
  Sterimol/B4: 8.2432  Sterimol/L: 15.4537 
 
 Surface and Volume Properties
  Accessible surface: 686.584  Positive charged surface: 373.083  Negative charged surface: 304.946  Volume: 395.375
  Hydrophobic surface: 513.332  Hydrophilic surface: 173.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00698960
CHEMBRIDGE-ZINC01833685