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ANALYTICONDISCOVERY-ZINC03842133

 MMsINC code: MMs00028914
Type: Neutral
Formula: C20H29N5O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C)Cc1cccnc1)C
InChI:   InChI=1/C20H29N5O5/c1-13(2)22-20(29)24-8-9-25(14(3)26)17(12-24)18(27)23-16(19(28)30-4)10-15-6-5-7-21-11-15/h5-7,11,13,16-17H,8-10,12H2,1-4H3,(H,22,29)(H,23,27)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.482 g/mol  logS: -1.52751  SlogP: -0.06743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563702  Sterimol/B1: 2.07542  Sterimol/B2: 4.91197  Sterimol/B3: 5.78227
  Sterimol/B4: 8.0925  Sterimol/L: 18.1968 
 
 Surface and Volume Properties
  Accessible surface: 705.359  Positive charged surface: 527.42  Negative charged surface: 177.939  Volume: 398.25
  Hydrophobic surface: 560.124  Hydrophilic surface: 145.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.