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NIH-ZINC04039246

 MMsINC code: MMs02528283
Type: Ionized
Formula: C24H31N4O5+
SMILES:   O=C1C(C(=O)c2c(C)c([nH]c2C)C(OCC)=O)C(N(CCC[NH+](C)C)C1=O)c1
cccnc1
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/h7,9-10,13,18,20,26H,6,8,11-12H2,1-5H3/p+1/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -2.35701  SlogP: 0.78484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101869  Sterimol/B1: 2.31388  Sterimol/B2: 3.8582  Sterimol/B3: 6.72988
  Sterimol/B4: 7.06079  Sterimol/L: 19.9629 
 
 Surface and Volume Properties
  Accessible surface: 744.169  Positive charged surface: 540.354  Negative charged surface: 203.815  Volume: 443.875
  Hydrophobic surface: 489.623  Hydrophilic surface: 254.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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