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ASINEX-ZINC04321136

 MMsINC code: MMs00325670
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(CCOC(=O)C=1C(NC(=O)NC=1C)c1ccc(N(CC)CC)cc1)c1ccccc1
InChI:   InChI=1/C24H29N3O4/c1-4-27(5-2)19-13-11-18(12-14-19)22-21(17(3)25-24(29)26-22)23(28)31-16-15-30-20-9-7-6-8-10-20/h6-14,22H,4-5,15-16H2,1-3H3,(H2,25,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.94411  SlogP: 3.8784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193291  Sterimol/B1: 2.49503  Sterimol/B2: 2.57088  Sterimol/B3: 6.39549
  Sterimol/B4: 10.5367  Sterimol/L: 15.6695 
 
 Surface and Volume Properties
  Accessible surface: 694.329  Positive charged surface: 460.471  Negative charged surface: 233.858  Volume: 415.875
  Hydrophobic surface: 516.883  Hydrophilic surface: 177.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.