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CHEMDIV-ZINC06819612

 MMsINC code: MMs01043140
Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1ccc(N(C(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)CC)cc1
InChI:   InChI=1/C21H20FN3O2/c1-3-24(17-7-5-16(22)6-8-17)20(26)12-25-21-15(11-23-25)13-27-19-9-4-14(2)10-18(19)21/h4-11H,3,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -5.26944  SlogP: 4.47592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205912  Sterimol/B1: 2.53973  Sterimol/B2: 4.94536  Sterimol/B3: 6.85418
  Sterimol/B4: 7.08115  Sterimol/L: 14.4285 
 
 Surface and Volume Properties
  Accessible surface: 581.09  Positive charged surface: 356.826  Negative charged surface: 224.264  Volume: 345.25
  Hydrophobic surface: 497.646  Hydrophilic surface: 83.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.