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PUBCHEM-ZINC06380064

 MMsINC code: MMs03693564
Type: Tautomer
Formula: C22H27N3O4
SMILES:   o1c(ccc1C)C1N(CCCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C22H27N3O4/c1-4-24(5-2)13-6-14-25-19(17-8-7-15(3)29-17)18(21(27)22(25)28)20(26)16-9-11-23-12-10-16/h7-12,18-19H,4-6,13-14H2,1-3H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.32184  SlogP: 2.76192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129725  Sterimol/B1: 3.25898  Sterimol/B2: 4.83161  Sterimol/B3: 5.11303
  Sterimol/B4: 7.51166  Sterimol/L: 17.5106 
 
 Surface and Volume Properties
  Accessible surface: 678.685  Positive charged surface: 466.641  Negative charged surface: 212.044  Volume: 392.125
  Hydrophobic surface: 513.005  Hydrophilic surface: 165.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03693563
PUBCHEM-ZINC06380064