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ASINEX-ZINC00629406

 MMsINC code: MMs00143209
Type: Neutral
Formula: C22H25N5O5
SMILES:   o1cccc1CNc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C22H25N5O5/c1-14-7-4-5-9-17(14)32-13-15(28)12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)23-11-16-8-6-10-31-16/h4-10,15,28H,11-13H2,1-3H3,(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.472 g/mol  logS: -4.40865  SlogP: 3.01112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989825  Sterimol/B1: 2.09653  Sterimol/B2: 5.36674  Sterimol/B3: 6.64003
  Sterimol/B4: 9.84491  Sterimol/L: 17.9366 
 
 Surface and Volume Properties
  Accessible surface: 745.032  Positive charged surface: 502.693  Negative charged surface: 242.34  Volume: 407.25
  Hydrophobic surface: 608.245  Hydrophilic surface: 136.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.