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ASINEX-ZINC00885500

 MMsINC code: MMs00207827
Type: Neutral
Formula: C20H21ClN2O3
SMILES:   Clc1ccccc1C1CC2(Oc3c1ccc(O)c3)NC(=O)NC(C2)(C)C
InChI:   InChI=1/C20H21ClN2O3/c1-19(2)11-20(23-18(25)22-19)10-15(13-5-3-4-6-16(13)21)14-8-7-12(24)9-17(14)26-20/h3-9,15,24H,10-11H2,1-2H3,(H2,22,23,25)/t15-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.852 g/mol  logS: -4.91048  SlogP: 4.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154423  Sterimol/B1: 3.33858  Sterimol/B2: 4.79765  Sterimol/B3: 5.80828
  Sterimol/B4: 6.15604  Sterimol/L: 14.7616 
 
 Surface and Volume Properties
  Accessible surface: 577.889  Positive charged surface: 326.184  Negative charged surface: 251.705  Volume: 340
  Hydrophobic surface: 415.587  Hydrophilic surface: 162.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.