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COMGENEX-ZINC06712527

MMsINC code: MMs01191924

Type: Neutral
Formula: C20H21FN4O3
SMILES:   Fc1cc(NC(=O)NCc2nc3cc(ccc3n2CC(C)C)C(O)=O)ccc1
InChI:   InChI=1/C20H21FN4O3/c1-12(2)11-25-17-7-6-13(19(26)27)8-16(17)24-18(25)10-22-20(28)23-15-5-3-4-14(21)9-15/h3-9,12H,10-11H2,1-2H3,(H,26,27)(H2,22,23,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.411 g/mol  logS: -4.33675  SlogP: 4.3841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640989  Sterimol/B1: 2.15573  Sterimol/B2: 3.60883  Sterimol/B3: 3.91722
  Sterimol/B4: 9.01612  Sterimol/L: 19.8102 
 
 Surface and Volume Properties
  Accessible surface: 646.427  Positive charged surface: 381.245  Negative charged surface: 265.182  Volume: 352.375
  Hydrophobic surface: 427.769  Hydrophilic surface: 218.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01191925
COMGENEX-ZINC06712527