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PUBCHEM-ZINC03872385

 MMsINC code: MMs03081240
Type: Neutral
Formula: C27H31N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCC(c3ccccc3C)c3cc(OC)cc(OC)c3)c2n
c1
InChI:   InChI=1/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20-,21-,23+,24+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.574 g/mol  logS: -5.08477  SlogP: 2.10292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774445  Sterimol/B1: 3.4081  Sterimol/B2: 3.65808  Sterimol/B3: 6.73577
  Sterimol/B4: 8.43501  Sterimol/L: 20.628 
 
 Surface and Volume Properties
  Accessible surface: 830.857  Positive charged surface: 613.257  Negative charged surface: 217.6  Volume: 481.75
  Hydrophobic surface: 577.847  Hydrophilic surface: 253.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03081241
PUBCHEM-ZINC03872385