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AURORAFEINCHEMIE-ZINC04084669

 MMsINC code: MMs00467855
Type: Ionized
Formula: C21H35N2O4+
SMILES:   O1C2C(C3OC34C(C2)(CCCC4C)C)C(CN2CC[NH+](CC2)CCO)C1=O
InChI:   InChI=1/C21H34N2O4/c1-14-4-3-5-20(2)12-16-17(18-21(14,20)27-18)15(19(25)26-16)13-23-8-6-22(7-9-23)10-11-24/h14-18,24H,3-13H2,1-2H3/p+1/t14-,15+,16+,17+,18+,20+,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.521 g/mol  logS: -2.08938  SlogP: -0.2954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0676335  Sterimol/B1: 2.31797  Sterimol/B2: 3.27448  Sterimol/B3: 4.69391
  Sterimol/B4: 6.64046  Sterimol/L: 18.4825 
 
 Surface and Volume Properties
  Accessible surface: 633.134  Positive charged surface: 521.229  Negative charged surface: 111.906  Volume: 381
  Hydrophobic surface: 486.235  Hydrophilic surface: 146.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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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MMs00467854
AURORAFEINCHEMIE-ZINC04084669