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AURORAFEINCHEMIE-ZINC06779654

 MMsINC code: MMs00481351
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1ccc(cc1)C1c2c(n(nc2C)C)NC(=O)C1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C22H21FN4O2/c1-12-5-4-6-15(11-12)21(28)24-19-18(14-7-9-16(23)10-8-14)17-13(2)26-27(3)20(17)25-22(19)29/h4-11,18-19H,1-3H3,(H,24,28)(H,25,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -5.07737  SlogP: 3.41784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165376  Sterimol/B1: 3.91614  Sterimol/B2: 4.12626  Sterimol/B3: 5.37655
  Sterimol/B4: 7.39395  Sterimol/L: 16.8691 
 
 Surface and Volume Properties
  Accessible surface: 655.85  Positive charged surface: 375.09  Negative charged surface: 280.76  Volume: 364.75
  Hydrophobic surface: 559.122  Hydrophilic surface: 96.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.