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NIH-ZINC04042849

 MMsINC code: MMs02529382
Type: Ionized
Formula: C28H30N3O4+
SMILES:   O(Cc1ccccc1)c1ccc(cc1C)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O
)c1ccncc1
InChI:   InChI=1/C28H29N3O4/c1-19-17-22(9-10-23(19)35-18-20-7-5-4-6-8-20)26(32)24-25(21-11-13-29-14-12-21)31(16-15-30(2)3)28(34)27(24)33/h4-14,17,25,32H,15-16,18H2,1-3H3/p+1/b26-24-/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.565 g/mol  logS: -4.45671  SlogP: 2.89712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0976421  Sterimol/B1: 3.14981  Sterimol/B2: 5.5585  Sterimol/B3: 6.15141
  Sterimol/B4: 6.28392  Sterimol/L: 20.1761 
 
 Surface and Volume Properties
  Accessible surface: 770.219  Positive charged surface: 528.259  Negative charged surface: 241.96  Volume: 470.75
  Hydrophobic surface: 583.371  Hydrophilic surface: 186.848
 
 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:


MMs02529377
NIH-ZINC04042849