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PUBCHEM-ZINC05985956

 MMsINC code: MMs03478040
Type: Tautomer
Formula: C23H25N3O4
SMILES:   O(CC=C)c1cc(ccc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C23H25N3O4/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/h4-11,15,20,27H,1,12-14H2,2-3H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.04896  SlogP: 2.7252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109091  Sterimol/B1: 2.36381  Sterimol/B2: 2.82353  Sterimol/B3: 5.41072
  Sterimol/B4: 11.3844  Sterimol/L: 14.7826 
 
 Surface and Volume Properties
  Accessible surface: 680.809  Positive charged surface: 494.644  Negative charged surface: 186.165  Volume: 392.875
  Hydrophobic surface: 500.799  Hydrophilic surface: 180.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03478037
PUBCHEM-ZINC05985956