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PUBCHEM-ZINC03679322

 MMsINC code: MMs03040519
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(CCN(C)C)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H25N3O3/c1-25(2)11-12-28-15-9-7-14(8-10-15)20-21-17(13-19(24-20)22(26)27)16-5-3-4-6-18(16)23-21/h3-10,19-20,23-24H,11-13H2,1-2H3,(H,26,27)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.46408  SlogP: 2.89207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683307  Sterimol/B1: 3.1964  Sterimol/B2: 4.54252  Sterimol/B3: 5.24789
  Sterimol/B4: 7.03755  Sterimol/L: 17.864 
 
 Surface and Volume Properties
  Accessible surface: 658.124  Positive charged surface: 461.706  Negative charged surface: 191.218  Volume: 369.125
  Hydrophobic surface: 524.552  Hydrophilic surface: 133.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs03040520
PUBCHEM-ZINC03679322