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PUBCHEM-ZINC04925792

 MMsINC code: MMs03184369
Type: Ionized
Formula: C21H28N7O+
SMILES:   Oc1ccc(N2CC[NH+](CC2)C(c2ccncc2)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C21H27N7O/c1-21(2,3)28-20(23-24-25-28)19(16-8-10-22-11-9-16)27-14-12-26(13-15-27)17-4-6-18(29)7-5-17/h4-11,19,29H,12-15H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.503 g/mol  logS: -1.90838  SlogP: 1.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109476  Sterimol/B1: 2.97631  Sterimol/B2: 4.92775  Sterimol/B3: 5.59558
  Sterimol/B4: 5.88258  Sterimol/L: 18.0275 
 
 Surface and Volume Properties
  Accessible surface: 651.049  Positive charged surface: 439.577  Negative charged surface: 178.144  Volume: 393.625
  Hydrophobic surface: 492.419  Hydrophilic surface: 158.63
 
 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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MMs03184368
PUBCHEM-ZINC04925792