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PUBCHEM-ZINC03679335

 MMsINC code: MMs03040529
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(CCN(C)C)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H27N3O4/c1-26(2)10-11-30-19-9-8-14(12-20(19)29-3)21-22-16(13-18(25-21)23(27)28)15-6-4-5-7-17(15)24-22/h4-9,12,18,21,24-25H,10-11,13H2,1-3H3,(H,27,28)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.51446  SlogP: 2.90067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145906  Sterimol/B1: 2.36577  Sterimol/B2: 5.23823  Sterimol/B3: 7.54958
  Sterimol/B4: 7.72921  Sterimol/L: 17.0836 
 
 Surface and Volume Properties
  Accessible surface: 715.677  Positive charged surface: 535.084  Negative charged surface: 175.408  Volume: 397.625
  Hydrophobic surface: 581.772  Hydrophilic surface: 133.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs03040530
PUBCHEM-ZINC03679335