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PUBCHEM-ZINC03872095

 MMsINC code: MMs03080968
Type: Tautomer
Formula: C22H26N4O4
SMILES:   O=C(CC(=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/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -2.76905  SlogP: 0.51514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341485  Sterimol/B1: 2.26296  Sterimol/B2: 2.9072  Sterimol/B3: 4.08974
  Sterimol/B4: 10.7455  Sterimol/L: 20.3647 
 
 Surface and Volume Properties
  Accessible surface: 738  Positive charged surface: 503.297  Negative charged surface: 234.703  Volume: 398.625
  Hydrophobic surface: 601.439  Hydrophilic surface: 136.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03080966
PUBCHEM-ZINC03872095