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CHEMDIV-ZINC06811680

 MMsINC code: MMs01039446
Type: Ionized
Formula: C28H34NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C28H33NO2/c1-2-31-26-17-15-25(16-18-26)28(30,21-23-11-5-3-6-12-23)27(22-29-19-9-10-20-29)24-13-7-4-8-14-24/h3-8,11-18,27,30H,2,9-10,19-22H2,1H3/p+1/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -5.49267  SlogP: 4.28957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161392  Sterimol/B1: 3.36858  Sterimol/B2: 3.5474  Sterimol/B3: 6.1026
  Sterimol/B4: 9.98722  Sterimol/L: 17.5891 
 
 Surface and Volume Properties
  Accessible surface: 733.534  Positive charged surface: 522.268  Negative charged surface: 211.266  Volume: 448.375
  Hydrophobic surface: 675.969  Hydrophilic surface: 57.565
 
 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:


MMs01039445
CHEMDIV-ZINC06811680