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PUBCHEM-ZINC05446388

 MMsINC code: MMs03272290
Type: Ionized
Formula: C21H27N6O3+
SMILES:   O1CCCC1Cn1nnnc1C([NH+]1CCOCC1)C1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C21H26N6O3/c1-14-4-5-15-12-17(21(28)22-18(15)11-14)19(26-6-9-29-10-7-26)20-23-24-25-27(20)13-16-3-2-8-30-16/h4-5,11-12,16,19H,2-3,6-10,13H2,1H3,(H,22,28)/p+1/t16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=55.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -3.00301  SlogP: 0.51432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127547  Sterimol/B1: 2.42532  Sterimol/B2: 4.00878  Sterimol/B3: 4.13946
  Sterimol/B4: 10.9839  Sterimol/L: 15.3105 
 
 Surface and Volume Properties
  Accessible surface: 645.719  Positive charged surface: 454.632  Negative charged surface: 157.248  Volume: 392.25
  Hydrophobic surface: 534.562  Hydrophilic surface: 111.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs03272289
PUBCHEM-ZINC05446388