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PUBCHEM-ZINC05986002

 MMsINC code: MMs03478135
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0439 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: 0.105712  Sterimol/B1: 2.45441  Sterimol/B2: 3.25065  Sterimol/B3: 4.51463
  Sterimol/B4: 10.3637  Sterimol/L: 18.0755 
 
 Surface and Volume Properties
  Accessible surface: 713.125  Positive charged surface: 531.426  Negative charged surface: 181.7  Volume: 408
  Hydrophobic surface: 535.631  Hydrophilic surface: 177.494
 
 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:


MMs03478129
PUBCHEM-ZINC05986002