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ASINEX-ZINC00801082

MMsINC code: MMs00170207

Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cc(C(NC(=O)C(C)C)c2ccccc2OC)c(O)c2ncccc12
InChI:   InChI=1/C21H21ClN2O3/c1-12(2)21(26)24-18(14-7-4-5-9-17(14)27-3)15-11-16(22)13-8-6-10-23-19(13)20(15)25/h4-12,18,25H,1-3H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -4.72107  SlogP: 4.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214569  Sterimol/B1: 3.42621  Sterimol/B2: 4.35828  Sterimol/B3: 5.08507
  Sterimol/B4: 8.85637  Sterimol/L: 14.8878 
 
 Surface and Volume Properties
  Accessible surface: 630.552  Positive charged surface: 394.346  Negative charged surface: 231.061  Volume: 357.875
  Hydrophobic surface: 513.582  Hydrophilic surface: 116.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.