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CHEMBLOCK-ZINC04358392

 MMsINC code: MMs00549086
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C(NN\C(=C/C(=O)NCc1cccnc1)\C)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H24N4O2/c1-18(14-23(29)26-17-20-6-5-13-25-16-20)27-28-24(30)15-19-9-11-22(12-10-19)21-7-3-2-4-8-21/h2-14,16,27H,15,17H2,1H3,(H,26,29)(H,28,30)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.97721  SlogP: 3.39847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414008  Sterimol/B1: 1.969  Sterimol/B2: 3.44525  Sterimol/B3: 4.00108
  Sterimol/B4: 9.31269  Sterimol/L: 22.4495 
 
 Surface and Volume Properties
  Accessible surface: 743.999  Positive charged surface: 447.773  Negative charged surface: 285.962  Volume: 395.375
  Hydrophobic surface: 636.5  Hydrophilic surface: 107.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00549087
CHEMBLOCK-ZINC04358392