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PUBCHEM-ZINC05978844

 MMsINC code: MMs03474176
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(CCC)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)20-19(21(27)16-8-10-24-11-9-16)22(28)23(29)26(20)13-12-25(2)3/h5-11,15,19-20H,4,12-14H2,1-3H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.98005  SlogP: 2.479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127532  Sterimol/B1: 2.34493  Sterimol/B2: 3.72184  Sterimol/B3: 4.33497
  Sterimol/B4: 11.5112  Sterimol/L: 15.6016 
 
 Surface and Volume Properties
  Accessible surface: 693.773  Positive charged surface: 494.992  Negative charged surface: 198.781  Volume: 400.375
  Hydrophobic surface: 547.663  Hydrophilic surface: 146.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs03474175
PUBCHEM-ZINC05978844