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ASINEX-ZINC04986454

 MMsINC code: MMs00423207
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1ncc(cc1)C(=O)N(CC(=O)NC1CCCC1)c1cc2OCCOc2cc1
InChI:   InChI=1/C21H22ClN3O4/c22-19-8-5-14(12-23-19)21(27)25(13-20(26)24-15-3-1-2-4-15)16-6-7-17-18(11-16)29-10-9-28-17/h5-8,11-12,15H,1-4,9-10,13H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -4.41438  SlogP: 3.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632931  Sterimol/B1: 2.43765  Sterimol/B2: 4.53104  Sterimol/B3: 4.94979
  Sterimol/B4: 8.815  Sterimol/L: 16.1606 
 
 Surface and Volume Properties
  Accessible surface: 660.843  Positive charged surface: 412.449  Negative charged surface: 248.394  Volume: 372
  Hydrophobic surface: 564.05  Hydrophilic surface: 96.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.