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NIH-ZINC06498813

 MMsINC code: MMs02537901
Type: Ionized
Formula: C26H34N3O6+
SMILES:   O(CCC)c1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH
]c1C)C(OC)=O
InChI:   InChI=1/C26H33N3O6/c1-7-14-35-18-10-8-17(9-11-18)22-20(24(31)25(32)29(22)13-12-28(4)5)23(30)19-15(2)21(26(33)34-6)27-16(19)3/h8-11,22,27,31H,7,12-14H2,1-6H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.573 g/mol  logS: -3.76719  SlogP: 2.02524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0715619  Sterimol/B1: 2.19925  Sterimol/B2: 3.36937  Sterimol/B3: 5.14003
  Sterimol/B4: 11.723  Sterimol/L: 19.0947 
 
 Surface and Volume Properties
  Accessible surface: 816.656  Positive charged surface: 623.505  Negative charged surface: 193.151  Volume: 476.75
  Hydrophobic surface: 584.791  Hydrophilic surface: 231.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Parent related molecule:


MMs02537896
NIH-ZINC06498813