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CHEMBLOCK-ZINC04744808

 MMsINC code: MMs00576034
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1ccccc1N1C(=O)C(NCCc2c3cc(OC)ccc3[nH]c2)CC1=O
InChI:   InChI=1/C21H20FN3O3/c1-28-14-6-7-17-15(10-14)13(12-24-17)8-9-23-18-11-20(26)25(21(18)27)19-5-3-2-4-16(19)22/h2-7,10,12,18,23-24H,8-9,11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.13062  SlogP: 2.77977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493944  Sterimol/B1: 2.81246  Sterimol/B2: 3.53942  Sterimol/B3: 4.24125
  Sterimol/B4: 7.29149  Sterimol/L: 19.4268 
 
 Surface and Volume Properties
  Accessible surface: 656.95  Positive charged surface: 398.46  Negative charged surface: 253.626  Volume: 352.25
  Hydrophobic surface: 519.104  Hydrophilic surface: 137.846
 
 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.