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PUBCHEM-ZINC04925798

 MMsINC code: MMs03184375
Type: Ionized
Formula: C22H28N7O+
SMILES:   Oc1ccc(N2CC[NH+](CC2)C(c2ncccc2)c2nnnn2C2CCCC2)cc1
InChI:   InChI=1/C22H27N7O/c30-19-10-8-17(9-11-19)27-13-15-28(16-14-27)21(20-7-3-4-12-23-20)22-24-25-26-29(22)18-5-1-2-6-18/h3-4,7-12,18,21,30H,1-2,5-6,13-16H2/p+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=100.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.514 g/mol  logS: -2.03559  SlogP: 1.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120414  Sterimol/B1: 3.09454  Sterimol/B2: 3.57346  Sterimol/B3: 6.01581
  Sterimol/B4: 10.1926  Sterimol/L: 16.2041 
 
 Surface and Volume Properties
  Accessible surface: 677.823  Positive charged surface: 451.297  Negative charged surface: 192.813  Volume: 401
  Hydrophobic surface: 578.495  Hydrophilic surface: 99.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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MMs03184374
PUBCHEM-ZINC04925798