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CHEMDIV-ZINC02907861

 MMsINC code: MMs00888849
Type: Ionized
Formula: C28H34NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-2-31-26-18-16-25(17-19-26)28(30,24-14-8-4-9-15-24)27(23-12-6-3-7-13-23)22-29-20-10-5-11-21-29/h3-4,6-9,12-19,27,30H,2,5,10-11,20-22H2,1H3/p+1/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -5.63297  SlogP: 4.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148283  Sterimol/B1: 3.65446  Sterimol/B2: 5.53238  Sterimol/B3: 5.61843
  Sterimol/B4: 8.7991  Sterimol/L: 17.9773 
 
 Surface and Volume Properties
  Accessible surface: 724.117  Positive charged surface: 512.993  Negative charged surface: 211.124  Volume: 448.75
  Hydrophobic surface: 670.849  Hydrophilic surface: 53.268
 
 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:


MMs00888848
CHEMDIV-ZINC02907861