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CHEMBLOCK-ZINC04558187

 MMsINC code: MMs00556892
Type: Ionized
Formula: C24H34NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CC)c1ccc(OCCC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-3-16-28-22-12-10-21(11-13-22)24(26,4-2)23(20-8-6-5-7-9-20)19-25-14-17-27-18-15-25/h5-13,23,26H,3-4,14-19H2,1-2H3/p+1/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -4.13315  SlogP: 3.0834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113508  Sterimol/B1: 3.6159  Sterimol/B2: 4.96818  Sterimol/B3: 5.03604
  Sterimol/B4: 7.84529  Sterimol/L: 18.4838 
 
 Surface and Volume Properties
  Accessible surface: 695.314  Positive charged surface: 525.098  Negative charged surface: 170.216  Volume: 412.625
  Hydrophobic surface: 607.258  Hydrophilic surface: 88.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00556891
CHEMBLOCK-ZINC04558187