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PUBCHEM-ZINC03766480

 MMsINC code: MMs03074919
Type: Ionized
Formula: C22H25N2O5+
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CC[NH2+]CCO)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-29-17-9-7-16(8-10-17)20(26)18-19(15-5-3-2-4-6-15)24(22(28)21(18)27)13-11-23-12-14-25/h2-10,19,23,25-26H,11-14H2,1H3/p+1/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.451 g/mol  logS: -3.45299  SlogP: 0.7681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12037  Sterimol/B1: 2.29423  Sterimol/B2: 4.03773  Sterimol/B3: 5.54021
  Sterimol/B4: 9.0168  Sterimol/L: 16.9798 
 
 Surface and Volume Properties
  Accessible surface: 652.707  Positive charged surface: 470.889  Negative charged surface: 181.818  Volume: 382.75
  Hydrophobic surface: 457.452  Hydrophilic surface: 195.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03074914
PUBCHEM-ZINC03766480