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IFLAB-ZINC01811360

 MMsINC code: MMs01987328
Type: Ionized
Formula: C28H43N2O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CCCCC1)c1ccc(N(C)C)cc1)C(C)(C)C
InChI:   InChI=1/C28H42N2O/c1-27(2,3)23-18-21(19-24(26(23)31)28(4,5)6)25(30-16-10-9-11-17-30)20-12-14-22(15-13-20)29(7)8/h12-15,18-19,25,31H,9-11,16-17H2,1-8H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.665 g/mol  logS: -6.73171  SlogP: 5.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396249  Sterimol/B1: 2.15692  Sterimol/B2: 3.6347  Sterimol/B3: 9.59252
  Sterimol/B4: 9.78406  Sterimol/L: 15.0603 
 
 Surface and Volume Properties
  Accessible surface: 761.141  Positive charged surface: 603.861  Negative charged surface: 157.279  Volume: 478.75
  Hydrophobic surface: 651.963  Hydrophilic surface: 109.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01987327
IFLAB-ZINC01811360