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ASINEX-ZINC04848212

 MMsINC code: MMs00378600
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C(N(CC(=O)NC(C)(C)C)c1cc(ccc1)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C22H28N4O3/c1-16-8-7-9-17(14-16)26(15-20(28)25-22(2,3)4)21(29)12-11-19(27)24-18-10-5-6-13-23-18/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,28)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.92249  SlogP: 3.05662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878322  Sterimol/B1: 2.1644  Sterimol/B2: 3.12508  Sterimol/B3: 6.54803
  Sterimol/B4: 8.60123  Sterimol/L: 19.5172 
 
 Surface and Volume Properties
  Accessible surface: 725.02  Positive charged surface: 495.27  Negative charged surface: 229.75  Volume: 396.25
  Hydrophobic surface: 562.632  Hydrophilic surface: 162.388
 
 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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Ions/Tautomers related molecules: no related molecules available.