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CHEMDIV-ZINC06744497

 MMsINC code: MMs01008705
Type: Ionized
Formula: C28H34NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(c1cc(ccc1)C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-3-23-12-14-25(15-13-23)28(30,26-11-7-8-22(2)20-26)27(24-9-5-4-6-10-24)21-29-16-18-31-19-17-29/h4-15,20,27,30H,3,16-19,21H2,1-2H3/p+1/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -6.25577  SlogP: 3.80369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168614  Sterimol/B1: 3.63782  Sterimol/B2: 3.65269  Sterimol/B3: 4.73035
  Sterimol/B4: 10.1426  Sterimol/L: 15.5529 
 
 Surface and Volume Properties
  Accessible surface: 714.411  Positive charged surface: 523.067  Negative charged surface: 191.344  Volume: 447.125
  Hydrophobic surface: 646.499  Hydrophilic surface: 67.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01008704
CHEMDIV-ZINC06744497