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PUBCHEM-ZINC06025273

 MMsINC code: MMs03500266
Type: Tautomer
Formula: C24H24N3O3+
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCC[n+]2cc[nH]c2)C1=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H23N3O3/c1-17-8-10-18(11-9-17)21-20(22(28)19-6-3-2-4-7-19)23(29)24(30)27(21)14-5-13-26-15-12-25-16-26/h2-4,6-12,15-16,21H,5,13-14H2,1H3,(H,28,29)/p+1/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -4.80647  SlogP: 3.48452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0974395  Sterimol/B1: 2.14494  Sterimol/B2: 3.7791  Sterimol/B3: 4.48172
  Sterimol/B4: 9.46984  Sterimol/L: 17.5107 
 
 Surface and Volume Properties
  Accessible surface: 663.52  Positive charged surface: 469.467  Negative charged surface: 194.054  Volume: 390.75
  Hydrophobic surface: 475.708  Hydrophilic surface: 187.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs03500265
PUBCHEM-ZINC06025273