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CHEMDIV-ZINC04484224

 MMsINC code: MMs00936477
Type: Neutral
Formula: C19H19FN4O2
SMILES:   Fc1cc(C)c(-n2nnc(C(=O)Nc3cc(ccc3OC)C)c2C)cc1
InChI:   InChI=1/C19H19FN4O2/c1-11-5-8-17(26-4)15(9-11)21-19(25)18-13(3)24(23-22-18)16-7-6-14(20)10-12(16)2/h5-10H,1-4H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.385 g/mol  logS: -4.4751  SlogP: 3.59256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194073  Sterimol/B1: 2.02606  Sterimol/B2: 3.11633  Sterimol/B3: 3.1679
  Sterimol/B4: 8.92869  Sterimol/L: 17.8489 
 
 Surface and Volume Properties
  Accessible surface: 617.458  Positive charged surface: 367.243  Negative charged surface: 250.215  Volume: 330.875
  Hydrophobic surface: 541.657  Hydrophilic surface: 75.801
 
 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.