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PUBCHEM-ZINC03872096

 MMsINC code: MMs03080972
Type: Tautomer
Formula: C22H26N4O4
SMILES:   O=C(\C=C(\O)/NCCc1ncccc1)C(=O)NC(Cc1ccccc1)C(=O)N(C)C
InChI:   InChI=1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,15,18,24,28H,11,13-14H2,1-2H3,(H,25,29)/b20-15+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -2.71736  SlogP: 0.99784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0617967  Sterimol/B1: 2.21127  Sterimol/B2: 3.2884  Sterimol/B3: 5.2988
  Sterimol/B4: 10.2809  Sterimol/L: 20.3136 
 
 Surface and Volume Properties
  Accessible surface: 724.965  Positive charged surface: 481.069  Negative charged surface: 243.896  Volume: 397.875
  Hydrophobic surface: 591.068  Hydrophilic surface: 133.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03080971
PUBCHEM-ZINC03872096