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IBS-ZINC02426700

 MMsINC code: MMs01860369
Type: Ionized
Formula: C24H28NO5+
SMILES:   O1C=C(Oc2ccccc2OCC)C(=O)c2c1c(C[NH+]1CCCCC1C)c(O)cc2
InChI:   InChI=1/C24H27NO5/c1-3-28-20-9-4-5-10-21(20)30-22-15-29-24-17(23(22)27)11-12-19(26)18(24)14-25-13-7-6-8-16(25)2/h4-5,9-12,15-16,26H,3,6-8,13-14H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -5.24459  SlogP: 3.5101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141928  Sterimol/B1: 2.34012  Sterimol/B2: 3.38784  Sterimol/B3: 6.66301
  Sterimol/B4: 7.48432  Sterimol/L: 16.8305 
 
 Surface and Volume Properties
  Accessible surface: 712.042  Positive charged surface: 497.939  Negative charged surface: 214.103  Volume: 406.75
  Hydrophobic surface: 594.619  Hydrophilic surface: 117.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01860368
IBS-ZINC02426700