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NIH-ZINC06498986

 MMsINC code: MMs02537999
Type: Ionized
Formula: C23H30N3O6+
SMILES:   o1cccc1C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]c
1C)C(OC)=O
InChI:   InChI=1/C23H29N3O6/c1-6-25(7-2)10-11-26-19(15-9-8-12-32-15)17(21(28)22(26)29)20(27)16-13(3)18(23(30)31-5)24-14(16)4/h8-9,12,19,24,27H,6-7,10-11H2,1-5H3/p+1/b20-17-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -3.59382  SlogP: 1.45304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158527  Sterimol/B1: 2.44086  Sterimol/B2: 4.91359  Sterimol/B3: 5.01485
  Sterimol/B4: 9.42014  Sterimol/L: 17.1106 
 
 Surface and Volume Properties
  Accessible surface: 699.711  Positive charged surface: 484.18  Negative charged surface: 215.531  Volume: 432
  Hydrophobic surface: 475.273  Hydrophilic surface: 224.438
 
 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:


MMs02537992
NIH-ZINC06498986