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PUBCHEM-ZINC05986004

 MMsINC code: MMs03478138
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O=C1C(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/h3-11,19-20,24,27H,12-15H2,1-2H3/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.22836  SlogP: 0.3553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174827  Sterimol/B1: 2.53999  Sterimol/B2: 3.56972  Sterimol/B3: 5.60712
  Sterimol/B4: 10.0366  Sterimol/L: 16.4191 
 
 Surface and Volume Properties
  Accessible surface: 690.732  Positive charged surface: 509.274  Negative charged surface: 181.459  Volume: 410
  Hydrophobic surface: 516.072  Hydrophilic surface: 174.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03478137
PUBCHEM-ZINC05986004