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NIH-ZINC04039825

 MMsINC code: MMs02528456
Type: Ionized
Formula: C23H30N3O6+
SMILES:   o1c(ccc1C)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C)C
(OCC)=O
InChI:   InChI=1/C23H29N3O6/c1-7-31-23(30)18-13(3)16(14(4)24-18)20(27)17-19(15-9-8-12(2)32-15)26(11-10-25(5)6)22(29)21(17)28/h8-9,19,24,28H,7,10-11H2,1-6H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -3.58  SlogP: 1.52796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0805172  Sterimol/B1: 3.09449  Sterimol/B2: 4.96259  Sterimol/B3: 5.89855
  Sterimol/B4: 6.96414  Sterimol/L: 20.6412 
 
 Surface and Volume Properties
  Accessible surface: 756.292  Positive charged surface: 544.63  Negative charged surface: 211.662  Volume: 431.125
  Hydrophobic surface: 525.349  Hydrophilic surface: 230.943
 
 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:


MMs02528452
NIH-ZINC04039825