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PUBCHEM-ZINC06707838

 MMsINC code: MMs03844349
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(C)c1cc(ccc1)C(=O)NC(C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)CO
InChI:   InChI=1/C23H27N3O5/c1-16(28)17-6-8-19(9-7-17)25-10-12-26(13-11-25)23(30)21(15-27)24-22(29)18-4-3-5-20(14-18)31-2/h3-9,14,21,27H,10-13,15H2,1-2H3,(H,24,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -3.62829  SlogP: 1.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525903  Sterimol/B1: 2.13945  Sterimol/B2: 3.62318  Sterimol/B3: 4.48294
  Sterimol/B4: 9.06241  Sterimol/L: 21.7071 
 
 Surface and Volume Properties
  Accessible surface: 724.235  Positive charged surface: 487.374  Negative charged surface: 236.86  Volume: 404.5
  Hydrophobic surface: 556.729  Hydrophilic surface: 167.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.