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PUBCHEM-ZINC05986015

 MMsINC code: MMs03478158
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CC[NH2+]CCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H27N3O4/c1-25(2)18-10-8-16(9-11-18)20-19(21(28)17-6-4-3-5-7-17)22(29)23(30)26(20)14-12-24-13-15-27/h3-11,20,24,27-28H,12-15H2,1-2H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.33002  SlogP: 0.8255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206192  Sterimol/B1: 2.78857  Sterimol/B2: 3.3513  Sterimol/B3: 7.15932
  Sterimol/B4: 9.21823  Sterimol/L: 15.8717 
 
 Surface and Volume Properties
  Accessible surface: 702.474  Positive charged surface: 521.785  Negative charged surface: 180.689  Volume: 407.75
  Hydrophobic surface: 511.634  Hydrophilic surface: 190.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03478151
PUBCHEM-ZINC05986015