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ENAMINE-ZINC06648406

 MMsINC code: MMs01690009
Type: Tautomer
Formula: C24H24N4O3
SMILES:   O(C)c1cc(NC(=O)Cn2c3c(nc2NCc2ccccc2)cccc3)cc(OC)c1
InChI:   InChI=1/C24H24N4O3/c1-30-19-12-18(13-20(14-19)31-2)26-23(29)16-28-22-11-7-6-10-21(22)27-24(28)25-15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3,(H,25,27)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.96188  SlogP: 4.8371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126513  Sterimol/B1: 2.4241  Sterimol/B2: 6.05673  Sterimol/B3: 6.617
  Sterimol/B4: 9.67344  Sterimol/L: 16.3771 
 
 Surface and Volume Properties
  Accessible surface: 739.628  Positive charged surface: 496.575  Negative charged surface: 243.052  Volume: 405.875
  Hydrophobic surface: 645.841  Hydrophilic surface: 93.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01690008
ENAMINE-ZINC06648406