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ANALYTICONDISCOVERY-ZINC05434016

 MMsINC code: MMs00037913
Type: Neutral
Formula: C23H28N4O5
SMILES:   O1C2C(OCC2OC(=O)Nc2cc(ccc2)C(=O)C)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C23H28N4O5/c1-13(28)14-6-5-7-15(10-14)25-22(29)32-17-12-31-19-16(11-30-20(17)19)26-21-24-9-8-18(27-21)23(2,3)4/h5-10,16-17,19-20H,11-12H2,1-4H3,(H,25,29)(H,24,26,27)/t16-,17+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.5 g/mol  logS: -4.57312  SlogP: 3.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026015  Sterimol/B1: 2.61301  Sterimol/B2: 3.38085  Sterimol/B3: 4.42098
  Sterimol/B4: 6.30306  Sterimol/L: 23.279 
 
 Surface and Volume Properties
  Accessible surface: 757.17  Positive charged surface: 539.541  Negative charged surface: 217.629  Volume: 416.5
  Hydrophobic surface: 553.529  Hydrophilic surface: 203.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.