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CHEMDIV-ZINC06805875

 MMsINC code: MMs01033137
Type: Neutral
Formula: C21H21N3O3
SMILES:   O1Cc2c(n(nc2)CC(=O)NCc2ccccc2OC)-c2cc(ccc12)C
InChI:   InChI=1/C21H21N3O3/c1-14-7-8-19-17(9-14)21-16(13-27-19)11-23-24(21)12-20(25)22-10-15-5-3-4-6-18(15)26-2/h3-9,11H,10,12-13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.74766  SlogP: 3.87512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356188  Sterimol/B1: 2.35168  Sterimol/B2: 2.74567  Sterimol/B3: 3.67692
  Sterimol/B4: 9.48351  Sterimol/L: 16.0043 
 
 Surface and Volume Properties
  Accessible surface: 629.009  Positive charged surface: 435.066  Negative charged surface: 193.943  Volume: 348.125
  Hydrophobic surface: 538.645  Hydrophilic surface: 90.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.