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PUBCHEM-ZINC06322036

 MMsINC code: MMs03673930
Type: Ionized
Formula: C24H34N2O4+2
SMILES:   O1C(CC(OC1c1ccc(cc1)C[NH3+])C[NH+]1CCCC1CO)c1ccc(cc1)CO
InChI:   InChI=1/C24H32N2O4/c25-13-17-3-9-20(10-4-17)24-29-22(14-26-11-1-2-21(26)16-28)12-23(30-24)19-7-5-18(15-27)6-8-19/h3-10,21-24,27-28H,1-2,11-16,25H2/p+2/t21-,22-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -3.27785  SlogP: 1.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793593  Sterimol/B1: 2.79485  Sterimol/B2: 4.31353  Sterimol/B3: 4.35956
  Sterimol/B4: 11.603  Sterimol/L: 17.2903 
 
 Surface and Volume Properties
  Accessible surface: 740.706  Positive charged surface: 573.22  Negative charged surface: 167.486  Volume: 422.625
  Hydrophobic surface: 554.959  Hydrophilic surface: 185.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03673929
PUBCHEM-ZINC06322036