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CHEMDIV-ZINC06796611

 MMsINC code: MMs01025433
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.323 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: 0.13471  Sterimol/B1: 2.61183  Sterimol/B2: 3.76924  Sterimol/B3: 5.52798
  Sterimol/B4: 8.52535  Sterimol/L: 17.3242 
 
 Surface and Volume Properties
  Accessible surface: 664.56  Positive charged surface: 400.605  Negative charged surface: 263.955  Volume: 373.625
  Hydrophobic surface: 571.096  Hydrophilic surface: 93.464
 
 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.