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CHEMDIV-ZINC04117426

 MMsINC code: MMs00927700
Type: Neutral
Formula: C20H21FN4
SMILES:   Fc1cnc(nc1Nc1cc(cc(c1)C)C)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C20H21FN4/c1-12-5-13(2)8-16(7-12)23-19-18(21)11-22-20(25-19)24-17-9-14(3)6-15(4)10-17/h5-11H,1-4H3,(H2,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.414 g/mol  logS: -6.63204  SlogP: 5.33658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462762  Sterimol/B1: 2.1545  Sterimol/B2: 2.48997  Sterimol/B3: 4.40759
  Sterimol/B4: 8.56721  Sterimol/L: 16.971 
 
 Surface and Volume Properties
  Accessible surface: 620.94  Positive charged surface: 398.747  Negative charged surface: 222.193  Volume: 333.25
  Hydrophobic surface: 565.943  Hydrophilic surface: 54.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.