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PUBCHEM-ZINC05978844

 MMsINC code: MMs03474180
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(CCC)c1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)20-19(21(27)16-8-10-24-11-9-16)22(28)23(29)26(20)13-12-25(2)3/h5-11,15,20,28H,4,12-14H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.05732  SlogP: 1.6887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175415  Sterimol/B1: 3.63466  Sterimol/B2: 4.43184  Sterimol/B3: 5.38704
  Sterimol/B4: 9.60765  Sterimol/L: 14.9288 
 
 Surface and Volume Properties
  Accessible surface: 701.692  Positive charged surface: 534.218  Negative charged surface: 167.473  Volume: 407.375
  Hydrophobic surface: 494.299  Hydrophilic surface: 207.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03474175
PUBCHEM-ZINC05978844