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PUBCHEM-ZINC04655721

 MMsINC code: MMs03147820
Type: Ionized
Formula: C24H38N2O4+2
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccccc1-c1ccccc1OCC(O)C[NH2+]C(C)C
InChI:   InChI=1/C24H36N2O4/c1-17(2)25-13-19(27)15-29-23-11-7-5-9-21(23)22-10-6-8-12-24(22)30-16-20(28)14-26-18(3)4/h5-12,17-20,25-28H,13-16H2,1-4H3/p+2/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.578 g/mol  logS: -4.30088  SlogP: 0.7766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293095  Sterimol/B1: 3.26339  Sterimol/B2: 5.11153  Sterimol/B3: 7.11405
  Sterimol/B4: 10.4313  Sterimol/L: 15.7088 
 
 Surface and Volume Properties
  Accessible surface: 774.562  Positive charged surface: 557.275  Negative charged surface: 216.569  Volume: 440.625
  Hydrophobic surface: 601.917  Hydrophilic surface: 172.645
 
 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:


MMs03147819
PUBCHEM-ZINC04655721