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PUBCHEM-ZINC06387679

 MMsINC code: MMs03700893
Type: Ionized
Formula: C22H22N3O+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H21N3O/c1-2-26-15-8-10-19-17(13-15)16-11-12-23-22(21(16)25-19)20-9-7-14-5-3-4-6-18(14)24-20/h3-10,13,22-23,25H,2,11-12H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.438 g/mol  logS: -4.61463  SlogP: 3.41917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444398  Sterimol/B1: 3.29539  Sterimol/B2: 3.34096  Sterimol/B3: 3.8502
  Sterimol/B4: 6.68929  Sterimol/L: 19.753 
 
 Surface and Volume Properties
  Accessible surface: 632.822  Positive charged surface: 429.408  Negative charged surface: 192.274  Volume: 348.875
  Hydrophobic surface: 532.274  Hydrophilic surface: 100.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03700892
PUBCHEM-ZINC06387679