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NIH-ZINC04040749

 MMsINC code: MMs02528698
Type: Ionized
Formula: C26H28ClN2O5+
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CC[NH+]2CCOCC2)C(=O)C1=O)c1cc(OCC=C)c
cc1
InChI:   InChI=1/C26H27ClN2O5/c1-2-14-34-21-5-3-4-19(17-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)11-10-28-12-15-33-16-13-28/h2-9,17,22-23H,1,10-16H2/p+1/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.972 g/mol  logS: -5.20682  SlogP: 1.8669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110347  Sterimol/B1: 2.097  Sterimol/B2: 2.58949  Sterimol/B3: 5.93545
  Sterimol/B4: 12.5188  Sterimol/L: 18.6132 
 
 Surface and Volume Properties
  Accessible surface: 760.03  Positive charged surface: 466.939  Negative charged surface: 293.091  Volume: 457.125
  Hydrophobic surface: 557.183  Hydrophilic surface: 202.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02528691
NIH-ZINC04040749