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ASINEX-ZINC04848230

 MMsINC code: MMs00378618
Type: Neutral
Formula: C23H30N4O3
SMILES:   O=C(N(CC(=O)NC(CC)(C)C)c1cc(ccc1)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C23H30N4O3/c1-5-23(3,4)26-21(29)16-27(18-10-8-9-17(2)15-18)22(30)13-12-20(28)25-19-11-6-7-14-24-19/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,26,29)(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.12426  SlogP: 3.44672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643065  Sterimol/B1: 2.78405  Sterimol/B2: 3.89115  Sterimol/B3: 4.47718
  Sterimol/B4: 10.0138  Sterimol/L: 20.8217 
 
 Surface and Volume Properties
  Accessible surface: 735.576  Positive charged surface: 506.156  Negative charged surface: 229.421  Volume: 414.5
  Hydrophobic surface: 576.466  Hydrophilic surface: 159.11
 
 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.