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PUBCHEM-ZINC01350720

 MMsINC code: MMs02798537
Type: Ionized
Formula: C24H33N2O4+
SMILES:   O(CC)c1ccc(cc1OC)C([NH+]1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N2O4/c1-5-30-21-14-11-18(16-22(21)29-4)23(17-9-12-19(13-10-17)25(2)3)26-15-7-6-8-20(26)24(27)28/h9-14,16,20,23H,5-8,15H2,1-4H3,(H,27,28)/p+1/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.538 g/mol  logS: -4.10521  SlogP: 2.8668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189051  Sterimol/B1: 2.48828  Sterimol/B2: 3.67742  Sterimol/B3: 6.86587
  Sterimol/B4: 9.81787  Sterimol/L: 16.8263 
 
 Surface and Volume Properties
  Accessible surface: 714.016  Positive charged surface: 582.939  Negative charged surface: 131.076  Volume: 425.125
  Hydrophobic surface: 617.209  Hydrophilic surface: 96.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02798536
PUBCHEM-ZINC01350720