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PUBCHEM-ZINC04655712

 MMsINC code: MMs03147807
Type: Ionized
Formula: C18H34N2O4+2
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc(OCC(O)C[NH2+]C(C)C)ccc1
InChI:   InChI=1/C18H32N2O4/c1-13(2)19-9-15(21)11-23-17-6-5-7-18(8-17)24-12-16(22)10-20-14(3)4/h5-8,13-16,19-22H,9-12H2,1-4H3/p+2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.48 g/mol  logS: -1.8745  SlogP: -0.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020804  Sterimol/B1: 2.25521  Sterimol/B2: 3.29099  Sterimol/B3: 3.77027
  Sterimol/B4: 7.49052  Sterimol/L: 23.4563 
 
 Surface and Volume Properties
  Accessible surface: 707.468  Positive charged surface: 539.792  Negative charged surface: 167.676  Volume: 362.75
  Hydrophobic surface: 520.92  Hydrophilic surface: 186.548
 
 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:


MMs03147806
PUBCHEM-ZINC04655712