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PUBCHEM-ZINC04861071

 MMsINC code: MMs03179564
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1cc(OC)c(OC)cc1Nc1ncc(cc1)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C21H26ClN3O3/c1-13-4-7-15(8-5-13)24-21(26)14-6-9-20(23-12-14)25-17-11-19(28-3)18(27-2)10-16(17)22/h6,9-13,15H,4-5,7-8H2,1-3H3,(H,23,25)(H,24,26)/t13-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -5.02586  SlogP: 4.8043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536489  Sterimol/B1: 2.2531  Sterimol/B2: 3.05911  Sterimol/B3: 4.74917
  Sterimol/B4: 8.99904  Sterimol/L: 17.1031 
 
 Surface and Volume Properties
  Accessible surface: 669.698  Positive charged surface: 465.33  Negative charged surface: 204.368  Volume: 382.875
  Hydrophobic surface: 577.69  Hydrophilic surface: 92.008
 
 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.