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PUBCHEM-ZINC06239832

 MMsINC code: MMs03631459
Type: Ionized
Formula: C25H29N6O4+
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C([NH+]1CCC(O)CC1)C1=Cc2c(NC1=O)cc(OC)
cc2
InChI:   InChI=1/C25H28N6O4/c1-34-19-6-3-16(4-7-19)15-31-24(27-28-29-31)23(30-11-9-18(32)10-12-30)21-13-17-5-8-20(35-2)14-22(17)26-25(21)33/h3-8,13-14,18,23,32H,9-12,15H2,1-2H3,(H,26,33)/p+1/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.545 g/mol  logS: -3.76109  SlogP: 1.2169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179675  Sterimol/B1: 2.16096  Sterimol/B2: 2.53244  Sterimol/B3: 8.65319
  Sterimol/B4: 9.95264  Sterimol/L: 18.5809 
 
 Surface and Volume Properties
  Accessible surface: 734.968  Positive charged surface: 504.721  Negative charged surface: 197.162  Volume: 454.5
  Hydrophobic surface: 575.475  Hydrophilic surface: 159.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:


MMs03631458
PUBCHEM-ZINC06239832