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CHEMDIV-ZINC06796604

 MMsINC code: MMs01025432
Type: Neutral
Formula: C23H20FN3O3
SMILES:   Fc1cc(NC(=O)CCCN2c3ncccc3OC(c3ccccc3)C2=O)ccc1
InChI:   InChI=1/C23H20FN3O3/c24-17-9-4-10-18(15-17)26-20(28)12-6-14-27-22-19(11-5-13-25-22)30-21(23(27)29)16-7-2-1-3-8-16/h1-5,7-11,13,15,21H,6,12,14H2,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.429 g/mol  logS: -4.87632  SlogP: 4.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056305  Sterimol/B1: 2.92848  Sterimol/B2: 3.40675  Sterimol/B3: 4.54922
  Sterimol/B4: 7.661  Sterimol/L: 19.807 
 
 Surface and Volume Properties
  Accessible surface: 672.49  Positive charged surface: 397.895  Negative charged surface: 274.595  Volume: 374
  Hydrophobic surface: 583.524  Hydrophilic surface: 88.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.