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PUBCHEM-ZINC05487018

 MMsINC code: MMs03283397
Type: Neutral
Formula: C22H25N7O4
SMILES:   O1C(CCC(=O)NCCc2c3c([nH]c2)cccc3)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C22H25N7O4/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)15(33-22)5-6-16(30)24-8-7-12-9-25-14-4-2-1-3-13(12)14/h1-4,9-11,15,18-19,22,25,31-32H,5-8H2,(H,24,30)(H2,23,26,27)/t15-,18+,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.487 g/mol  logS: -3.54075  SlogP: 0.74357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391147  Sterimol/B1: 2.93707  Sterimol/B2: 3.48398  Sterimol/B3: 4.62896
  Sterimol/B4: 8.14156  Sterimol/L: 22.0532 
 
 Surface and Volume Properties
  Accessible surface: 757.211  Positive charged surface: 550.009  Negative charged surface: 202.483  Volume: 412.875
  Hydrophobic surface: 433.258  Hydrophilic surface: 323.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03283398
PUBCHEM-ZINC05487018