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PUBCHEM-ZINC03725791

 MMsINC code: MMs03058099
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O(C)c1c(cccc1OC)C([NH+]1CCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C23H32N2O4/c1-5-28-19-11-10-17(16-21(19)29-6-2)22(25-14-12-24-13-15-25)18-8-7-9-20(26-3)23(18)27-4/h7-11,16,22,24H,5-6,12-15H2,1-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -3.77156  SlogP: 2.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300646  Sterimol/B1: 3.42338  Sterimol/B2: 6.48411  Sterimol/B3: 7.28809
  Sterimol/B4: 7.49666  Sterimol/L: 14.9011 
 
 Surface and Volume Properties
  Accessible surface: 729.988  Positive charged surface: 607.123  Negative charged surface: 122.865  Volume: 416.5
  Hydrophobic surface: 637.61  Hydrophilic surface: 92.378
 
 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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Parent related molecule:


MMs03058098
PUBCHEM-ZINC03725791