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PUBCHEM-ZINC06020678

 MMsINC code: MMs03495800
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(CC(O)CNC(CCc1ccccc1)C)c1ccc(cc1)CC(=O)N
InChI:   InChI=1/C21H28N2O3/c1-16(7-8-17-5-3-2-4-6-17)23-14-19(24)15-26-20-11-9-18(10-12-20)13-21(22)25/h2-6,9-12,16,19,23-24H,7-8,13-15H2,1H3,(H2,22,25)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.6716  SlogP: 2.06494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370551  Sterimol/B1: 2.08968  Sterimol/B2: 3.57602  Sterimol/B3: 4.27095
  Sterimol/B4: 7.43388  Sterimol/L: 22.7663 
 
 Surface and Volume Properties
  Accessible surface: 698.558  Positive charged surface: 462.906  Negative charged surface: 235.652  Volume: 365.25
  Hydrophobic surface: 518.049  Hydrophilic surface: 180.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03495801
PUBCHEM-ZINC06020678