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CHEMDIV-ZINC04935219

 MMsINC code: MMs00970586
Type: Neutral
Formula: C23H20F2N4O
SMILES:   Fc1ccc(F)cc1NC(=O)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C
InChI:   InChI=1/C23H20F2N4O/c1-14-18(9-11-23(30)27-21-12-17(24)8-10-19(21)25)15(2)29-22(26-14)13-20(28-29)16-6-4-3-5-7-16/h3-8,10,12-13H,9,11H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.436 g/mol  logS: -5.97176  SlogP: 5.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332169  Sterimol/B1: 2.38699  Sterimol/B2: 2.61259  Sterimol/B3: 4.85429
  Sterimol/B4: 7.72892  Sterimol/L: 22.0316 
 
 Surface and Volume Properties
  Accessible surface: 680.475  Positive charged surface: 348.781  Negative charged surface: 331.694  Volume: 376.5
  Hydrophobic surface: 605.707  Hydrophilic surface: 74.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.