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ASINEX-ZINC04425419

 MMsINC code: MMs00335250
Type: Ionized
Formula: C24H34NO2+
SMILES:   O(CCCCC)c1ccc(cc1)C(O)C(C[NH+]1CCCC1)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-2-3-9-18-27-22-14-12-21(13-15-22)24(26)23(19-25-16-7-8-17-25)20-10-5-4-6-11-20/h4-6,10-15,23-24,26H,2-3,7-9,16-19H2,1H3/p+1/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.89551  SlogP: 3.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066398  Sterimol/B1: 2.76312  Sterimol/B2: 3.8556  Sterimol/B3: 5.46849
  Sterimol/B4: 6.87102  Sterimol/L: 21.3671 
 
 Surface and Volume Properties
  Accessible surface: 712.303  Positive charged surface: 543.53  Negative charged surface: 168.773  Volume: 405
  Hydrophobic surface: 631.067  Hydrophilic surface: 81.236
 
 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:


MMs00335249
ASINEX-ZINC04425419