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AURORAFEINCHEMIE-ZINC04042951

 MMsINC code: MMs00464160
Type: Ionized
Formula: C22H40N2O4+2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]CCC[NH+](CCO)CCO)C1=O
InChI:   InChI=1/C22H38N2O4/c1-16-5-3-6-22(2)14-20-17(13-19(16)22)18(21(27)28-20)15-23-7-4-8-24(9-11-25)10-12-26/h17-20,23,25-26H,1,3-15H2,2H3/p+2/t17-,18-,19+,20-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=72.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.572 g/mol  logS: -2.80088  SlogP: -0.8764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387383  Sterimol/B1: 2.06507  Sterimol/B2: 3.60608  Sterimol/B3: 5.18769
  Sterimol/B4: 5.76896  Sterimol/L: 20.4805 
 
 Surface and Volume Properties
  Accessible surface: 712.008  Positive charged surface: 589.942  Negative charged surface: 122.066  Volume: 417.25
  Hydrophobic surface: 504.367  Hydrophilic surface: 207.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 5
 
 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:


MMs00464159
AURORAFEINCHEMIE-ZINC04042951