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CHEMSTAR-ZINC04122892

 MMsINC code: MMs01107519
Type: Neutral
Formula: C24H30ClN3O3
SMILES:   Clc1cc(NC(=O)CCC)ccc1N1CCN(CC1)C(=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C24H30ClN3O3/c1-3-5-23(29)26-19-8-11-22(21(25)17-19)27-12-14-28(15-13-27)24(30)18-6-9-20(10-7-18)31-16-4-2/h6-11,17H,3-5,12-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.975 g/mol  logS: -5.5357  SlogP: 4.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518322  Sterimol/B1: 2.67859  Sterimol/B2: 3.99156  Sterimol/B3: 5.87964
  Sterimol/B4: 9.41603  Sterimol/L: 21.7699 
 
 Surface and Volume Properties
  Accessible surface: 778.448  Positive charged surface: 519.563  Negative charged surface: 258.885  Volume: 428.25
  Hydrophobic surface: 640.161  Hydrophilic surface: 138.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.