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ASINEX-ZINC04965502

 MMsINC code: MMs00414526
Type: Neutral
Formula: C21H24ClN3O4
SMILES:   Clc1ccc(NC(=O)N2CCC(CC2)C(=O)Nc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C21H24ClN3O4/c1-28-18-8-7-17(13-19(18)29-2)23-20(26)14-9-11-25(12-10-14)21(27)24-16-5-3-15(22)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.893 g/mol  logS: -4.46254  SlogP: 4.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398744  Sterimol/B1: 1.969  Sterimol/B2: 3.56632  Sterimol/B3: 4.03553
  Sterimol/B4: 7.54709  Sterimol/L: 21.9731 
 
 Surface and Volume Properties
  Accessible surface: 702.594  Positive charged surface: 473.294  Negative charged surface: 229.3  Volume: 382.75
  Hydrophobic surface: 618.479  Hydrophilic surface: 84.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.