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CHEMDIV-ZINC06806524

 MMsINC code: MMs01033947
Type: Tautomer
Formula: C24H26N4O3
SMILES:   O=C1N2C(=Nc3c1cc(N/C(/O)=C\C(=O)Nc1ccc(cc1)CC)cc3)CCCCC2
InChI:   InChI=1/C24H26N4O3/c1-2-16-7-9-17(10-8-16)25-22(29)15-23(30)26-18-11-12-20-19(14-18)24(31)28-13-5-3-4-6-21(28)27-20/h7-12,14-15,26,30H,2-6,13H2,1H3,(H,25,29)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.73942  SlogP: 4.75877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504214  Sterimol/B1: 2.42743  Sterimol/B2: 3.44827  Sterimol/B3: 4.27677
  Sterimol/B4: 10.2615  Sterimol/L: 19.7015 
 
 Surface and Volume Properties
  Accessible surface: 708.812  Positive charged surface: 466.95  Negative charged surface: 241.862  Volume: 400.75
  Hydrophobic surface: 557.47  Hydrophilic surface: 151.342
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01033946
CHEMDIV-ZINC06806524