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PUBCHEM-ZINC03679320

 MMsINC code: MMs03040515
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7335 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: 0.0620522  Sterimol/B1: 2.67108  Sterimol/B2: 5.19687  Sterimol/B3: 5.56063
  Sterimol/B4: 7.55123  Sterimol/L: 17.9945 
 
 Surface and Volume Properties
  Accessible surface: 672.226  Positive charged surface: 468.291  Negative charged surface: 198.343  Volume: 371.5
  Hydrophobic surface: 546.985  Hydrophilic surface: 125.241
 
 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


MMs03040516
PUBCHEM-ZINC03679320