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AURORAFEINCHEMIE-ZINC06779208

 MMsINC code: MMs00481265
Type: Neutral
Formula: C20H21FN4O4
SMILES:   Fc1ccc(cc1)C(=O)NC(CCC(=O)N)C(=O)NNC(=O)Cc1ccccc1
InChI:   InChI=1/C20H21FN4O4/c21-15-8-6-14(7-9-15)19(28)23-16(10-11-17(22)26)20(29)25-24-18(27)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H2,22,26)(H,23,28)(H,24,27)(H,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.41 g/mol  logS: -4.47467  SlogP: 0.57967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040106  Sterimol/B1: 3.36714  Sterimol/B2: 3.98147  Sterimol/B3: 5.11613
  Sterimol/B4: 6.45193  Sterimol/L: 20.6922 
 
 Surface and Volume Properties
  Accessible surface: 693.078  Positive charged surface: 394.451  Negative charged surface: 298.627  Volume: 363.25
  Hydrophobic surface: 466.448  Hydrophilic surface: 226.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.