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COMGENEX-ZINC04753394

 MMsINC code: MMs01157803
Type: Neutral
Formula: C19H16F2N4O2
SMILES:   Fc1cc(F)ccc1NC(=O)N1CCCC1c1onc(n1)-c1ccccc1
InChI:   InChI=1/C19H16F2N4O2/c20-13-8-9-15(14(21)11-13)22-19(26)25-10-4-7-16(25)18-23-17(24-27-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,22,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.359 g/mol  logS: -6.03129  SlogP: 4.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936388  Sterimol/B1: 3.54324  Sterimol/B2: 3.83003  Sterimol/B3: 4.46601
  Sterimol/B4: 8.38876  Sterimol/L: 15.9032 
 
 Surface and Volume Properties
  Accessible surface: 620.389  Positive charged surface: 338.712  Negative charged surface: 281.677  Volume: 324.625
  Hydrophobic surface: 550.759  Hydrophilic surface: 69.63
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.