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PUBCHEM-ZINC04655664

 MMsINC code: MMs03147762
Type: Ionized
Formula: C21H40N2O4+2
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c(cccc1OCC(O)C[NH2+]C(C)C)C(C)C
InChI:   InChI=1/C21H38N2O4/c1-14(2)19-8-7-9-20(26-12-17(24)10-22-15(3)4)21(19)27-13-18(25)11-23-16(5)6/h7-9,14-18,22-25H,10-13H2,1-6H3/p+2/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.561 g/mol  logS: -3.06541  SlogP: 0.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713748  Sterimol/B1: 2.19524  Sterimol/B2: 2.73596  Sterimol/B3: 5.31709
  Sterimol/B4: 11.9373  Sterimol/L: 16.8777 
 
 Surface and Volume Properties
  Accessible surface: 755.977  Positive charged surface: 577.444  Negative charged surface: 178.533  Volume: 418.625
  Hydrophobic surface: 551.356  Hydrophilic surface: 204.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs03147761
PUBCHEM-ZINC04655664