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PUBCHEM-ZINC05139352

 MMsINC code: MMs03211353
Type: Ionized
Formula: C22H28N5O+
SMILES:   OC(CNc1nccc2c1cc1c([nH]c3c1cncc3)c2C)C[NH+](CC)CC
InChI:   InChI=1/C22H27N5O/c1-4-27(5-2)13-15(28)11-25-22-18-10-17-19-12-23-8-7-20(19)26-21(17)14(3)16(18)6-9-24-22/h6-10,12,15,26,28H,4-5,11,13H2,1-3H3,(H,24,25)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -3.47663  SlogP: 2.27022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541932  Sterimol/B1: 2.27576  Sterimol/B2: 5.96598  Sterimol/B3: 6.15586
  Sterimol/B4: 7.27589  Sterimol/L: 17.3835 
 
 Surface and Volume Properties
  Accessible surface: 677.218  Positive charged surface: 491.317  Negative charged surface: 163.109  Volume: 386.25
  Hydrophobic surface: 533.311  Hydrophilic surface: 143.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03211352
PUBCHEM-ZINC05139352