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AURORAFEINCHEMIE-ZINC04042953

 MMsINC code: MMs00464162
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)=80.2186 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: 0.0539367  Sterimol/B1: 2.02366  Sterimol/B2: 3.67639  Sterimol/B3: 5.76024
  Sterimol/B4: 6.16048  Sterimol/L: 19.669 
 
 Surface and Volume Properties
  Accessible surface: 710.688  Positive charged surface: 588.365  Negative charged surface: 122.323  Volume: 415.375
  Hydrophobic surface: 505.746  Hydrophilic surface: 204.942
 
 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:


MMs00464161
AURORAFEINCHEMIE-ZINC04042953