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COMGENEX-ZINC04509017

 MMsINC code: MMs01143324
Type: Neutral
Formula: C21H20ClFN4O2
SMILES:   Clc1cc(NC(=O)N2CCCCC2c2onc(n2)-c2ccc(cc2)C)ccc1F
InChI:   InChI=1/C21H20ClFN4O2/c1-13-5-7-14(8-6-13)19-25-20(29-26-19)18-4-2-3-11-27(18)21(28)24-15-9-10-17(23)16(22)12-15/h5-10,12,18H,2-4,11H2,1H3,(H,24,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=104.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.868 g/mol  logS: -7.14629  SlogP: 5.69212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632754  Sterimol/B1: 3.20456  Sterimol/B2: 4.13819  Sterimol/B3: 5.84697
  Sterimol/B4: 7.88658  Sterimol/L: 16.3122 
 
 Surface and Volume Properties
  Accessible surface: 665.482  Positive charged surface: 371.958  Negative charged surface: 293.524  Volume: 369.375
  Hydrophobic surface: 610.474  Hydrophilic surface: 55.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.