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PUBCHEM-ZINC06468454

 MMsINC code: MMs03750077
Type: Ionized
Formula: C24H34N2O4+2
SMILES:   O1C(C(C)C(OC1c1ccc(cc1)C[NH3+])C[NH+]1CC(O)CC1)c1ccc(cc1)CO
InChI:   InChI=1/C24H32N2O4/c1-16-22(14-26-11-10-21(28)13-26)29-24(20-8-2-17(12-25)3-9-20)30-23(16)19-6-4-18(15-27)5-7-19/h2-9,16,21-24,27-28H,10-15,25H2,1H3/p+2/t16-,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -3.27785  SlogP: 1.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799396  Sterimol/B1: 2.09023  Sterimol/B2: 5.19995  Sterimol/B3: 5.45557
  Sterimol/B4: 10.4061  Sterimol/L: 17.4502 
 
 Surface and Volume Properties
  Accessible surface: 730.422  Positive charged surface: 558.383  Negative charged surface: 172.038  Volume: 423.875
  Hydrophobic surface: 508.29  Hydrophilic surface: 222.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 5
 
 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:


MMs03750076
PUBCHEM-ZINC06468454