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MAYBRIDGE-ZINC01034386

 MMsINC code: MMs02150773
Type: Neutral
Formula: C20H22ClN3O4
SMILES:   Clc1cc(NC(=O)C2CC(=O)N(C2)Cc2occc2)ccc1N1CCOCC1
InChI:   InChI=1/C20H22ClN3O4/c21-17-11-15(3-4-18(17)23-5-8-27-9-6-23)22-20(26)14-10-19(25)24(12-14)13-16-2-1-7-28-16/h1-4,7,11,14H,5-6,8-10,12-13H2,(H,22,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.866 g/mol  logS: -3.91344  SlogP: 3.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514948  Sterimol/B1: 2.96245  Sterimol/B2: 3.6267  Sterimol/B3: 4.65905
  Sterimol/B4: 7.24684  Sterimol/L: 18.2433 
 
 Surface and Volume Properties
  Accessible surface: 665.549  Positive charged surface: 423.781  Negative charged surface: 241.768  Volume: 368.375
  Hydrophobic surface: 551.611  Hydrophilic surface: 113.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.