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MAYBRIDGE-ZINC04369905

 MMsINC code: MMs02172112
Type: Ionized
Formula: C26H40NO2+
SMILES:   O(CCCCCC[NH+](C)C)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C26H39NO2/c1-26-15-14-22-21-11-9-20(29-17-7-5-4-6-16-27(2)3)18-19(21)8-10-23(22)24(26)12-13-25(26)28/h9,11,18,22-24H,4-8,10,12-17H2,1-3H3/p+1/t22-,23+,24+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.611 g/mol  logS: -5.20549  SlogP: 4.19547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196487  Sterimol/B1: 2.47246  Sterimol/B2: 3.19001  Sterimol/B3: 4.38157
  Sterimol/B4: 6.20502  Sterimol/L: 24.0548 
 
 Surface and Volume Properties
  Accessible surface: 748.337  Positive charged surface: 602.28  Negative charged surface: 146.056  Volume: 437.25
  Hydrophobic surface: 638.702  Hydrophilic surface: 109.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02172111
MAYBRIDGE-ZINC04369905