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ANALYTICONDISCOVERY-ZINC05434012

 MMsINC code: MMs00037909
Type: Neutral
Formula: C22H28N4O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(OC)cc2)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C22H28N4O5/c1-22(2,3)17-9-10-23-20(26-17)25-15-11-29-19-16(12-30-18(15)19)31-21(27)24-13-5-7-14(28-4)8-6-13/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.489 g/mol  logS: -4.31123  SlogP: 2.9781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313417  Sterimol/B1: 2.86607  Sterimol/B2: 3.76525  Sterimol/B3: 5.056
  Sterimol/B4: 5.27732  Sterimol/L: 24.7411 
 
 Surface and Volume Properties
  Accessible surface: 752.345  Positive charged surface: 573.51  Negative charged surface: 178.835  Volume: 405.125
  Hydrophobic surface: 574.735  Hydrophilic surface: 177.61
 
 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.