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PUBCHEM-ZINC04781179

 MMsINC code: MMs03170652
Type: Ionized
Formula: C23H28N3O3+
SMILES:   o1c(ccc1C[NH+](Cc1cc(OC)ccc1)C(C)C)C(=O)NCc1ccncc1
InChI:   InChI=1/C23H27N3O3/c1-17(2)26(15-19-5-4-6-20(13-19)28-3)16-21-7-8-22(29-21)23(27)25-14-18-9-11-24-12-10-18/h4-13,17H,14-16H2,1-3H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -4.26502  SlogP: 3.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614766  Sterimol/B1: 2.81702  Sterimol/B2: 3.86398  Sterimol/B3: 4.2197
  Sterimol/B4: 7.87127  Sterimol/L: 19.3463 
 
 Surface and Volume Properties
  Accessible surface: 719.199  Positive charged surface: 508.824  Negative charged surface: 210.375  Volume: 407.125
  Hydrophobic surface: 595.198  Hydrophilic surface: 124.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03170651
PUBCHEM-ZINC04781179