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NIH-ZINC04039903

 MMsINC code: MMs02528539
Type: Ionized
Formula: C26H33N4O6+
SMILES:   O1CC[NH+](CC1)CCCN1C(\C(=C(\O)/c2c(C)c([nH]c2C)C(OCC)=O)\C(=
O)C1=O)c1cccnc1
InChI:   InChI=1/C26H32N4O6/c1-4-36-26(34)21-16(2)19(17(3)28-21)23(31)20-22(18-7-5-8-27-15-18)30(25(33)24(20)32)10-6-9-29-11-13-35-14-12-29/h5,7-8,15,22,28,31H,4,6,9-14H2,1-3H3/p+1/b23-20+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.572 g/mol  logS: -2.75015  SlogP: 1.02564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0780317  Sterimol/B1: 3.02493  Sterimol/B2: 3.47626  Sterimol/B3: 5.44414
  Sterimol/B4: 9.41958  Sterimol/L: 22.7125 
 
 Surface and Volume Properties
  Accessible surface: 807.288  Positive charged surface: 593.286  Negative charged surface: 214.002  Volume: 476.625
  Hydrophobic surface: 588.796  Hydrophilic surface: 218.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs02528532
NIH-ZINC04039903