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CHEMDIV-ZINC03909481

 MMsINC code: MMs00920530
Type: Neutral
Formula: C21H20N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H20N2O3/c1-25-16-8-10-17-15(13-16)7-9-18-19(23-26-20(17)18)21(24)22-12-11-14-5-3-2-4-6-14/h2-6,8,10,13H,7,9,11-12H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.13756  SlogP: 3.42121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229616  Sterimol/B1: 3.51796  Sterimol/B2: 3.55112  Sterimol/B3: 3.81259
  Sterimol/B4: 4.82865  Sterimol/L: 22.219 
 
 Surface and Volume Properties
  Accessible surface: 630.19  Positive charged surface: 412.03  Negative charged surface: 218.16  Volume: 337.875
  Hydrophobic surface: 543.83  Hydrophilic surface: 86.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.