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COMGENEX-ZINC04781703

 MMsINC code: MMs01160292
Type: Neutral
Formula: C20H21FN4O3
SMILES:   Fc1cc(NC(=O)NC(C)C2=Nc3c(cccc3)C(=O)N2CCOC)ccc1
InChI:   InChI=1/C20H21FN4O3/c1-13(22-20(27)23-15-7-5-6-14(21)12-15)18-24-17-9-4-3-8-16(17)19(26)25(18)10-11-28-2/h3-9,12-13H,10-11H2,1-2H3,(H2,22,23,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.411 g/mol  logS: -4.68794  SlogP: 3.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118929  Sterimol/B1: 2.09879  Sterimol/B2: 4.9743  Sterimol/B3: 6.78628
  Sterimol/B4: 6.98158  Sterimol/L: 17.5565 
 
 Surface and Volume Properties
  Accessible surface: 653.515  Positive charged surface: 420.821  Negative charged surface: 232.694  Volume: 354.875
  Hydrophobic surface: 548.354  Hydrophilic surface: 105.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.