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ASINEX-ZINC04355169

 MMsINC code: MMs00326922
Type: Neutral
Formula: C22H30N4O3
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C22H30N4O3/c1-5-28-18-9-10-20(29-6-2)19(13-18)25-21(27)17-8-7-11-26(14-17)22-23-15(3)12-16(4)24-22/h9-10,12-13,17H,5-8,11,14H2,1-4H3,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -4.50414  SlogP: 3.74594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332568  Sterimol/B1: 3.36817  Sterimol/B2: 3.92208  Sterimol/B3: 4.22102
  Sterimol/B4: 9.26203  Sterimol/L: 20.2084 
 
 Surface and Volume Properties
  Accessible surface: 721.572  Positive charged surface: 529.678  Negative charged surface: 191.895  Volume: 398.75
  Hydrophobic surface: 614.402  Hydrophilic surface: 107.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.