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PUBCHEM-ZINC04655699

 MMsINC code: MMs03147789
Type: Ionized
Formula: C19H36N2O4+2
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c(cccc1OCC(O)C[NH2+]C(C)C)C
InChI:   InChI=1/C19H34N2O4/c1-13(2)20-9-16(22)11-24-18-8-6-7-15(5)19(18)25-12-17(23)10-21-14(3)4/h6-8,13-14,16-17,20-23H,9-12H2,1-5H3/p+2/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.507 g/mol  logS: -2.03497  SlogP: -0.58198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057429  Sterimol/B1: 2.52677  Sterimol/B2: 3.45608  Sterimol/B3: 4.63341
  Sterimol/B4: 10.0959  Sterimol/L: 18.1227 
 
 Surface and Volume Properties
  Accessible surface: 708.878  Positive charged surface: 533.013  Negative charged surface: 175.864  Volume: 381.375
  Hydrophobic surface: 536.535  Hydrophilic surface: 172.343
 
 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:


MMs03147788
PUBCHEM-ZINC04655699