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NIH-ZINC04039246

 MMsINC code: MMs02528281
Type: Ionized
Formula: C24H31N4O5+
SMILES:   O=C1/C(=C(/O)\c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CCC[NH+](C)C)C1=
O)c1cccnc1
InChI:   InChI=1/C24H30N4O5/c1-6-33-24(32)19-14(2)17(15(3)26-19)21(29)18-20(16-9-7-10-25-13-16)28(23(31)22(18)30)12-8-11-27(4)5/h7,9-10,13,20,26,29H,6,8,11-12H2,1-5H3/p+1/b21-18-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -2.45867  SlogP: 1.25504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130562  Sterimol/B1: 2.25545  Sterimol/B2: 4.6418  Sterimol/B3: 4.68914
  Sterimol/B4: 9.45578  Sterimol/L: 18.0531 
 
 Surface and Volume Properties
  Accessible surface: 734.951  Positive charged surface: 538.996  Negative charged surface: 195.955  Volume: 444.5
  Hydrophobic surface: 483.259  Hydrophilic surface: 251.692
 
 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:


MMs02528277
NIH-ZINC04039246