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CHEMDIV-ZINC06894728

 MMsINC code: MMs01056551
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1cc(ccc1)CNC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1
InChI:   InChI=1/C22H22FN3O2/c23-15-6-3-5-14(11-15)13-24-20(27)18-12-16-7-4-10-26(16)22(18)17-8-1-2-9-19(17)25-21(22)28/h1-3,5-6,8-9,11,16,18H,4,7,10,12-13H2,(H,24,27)(H,25,28)/t16-,18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.50218  SlogP: 3.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157  Sterimol/B1: 2.53758  Sterimol/B2: 3.03364  Sterimol/B3: 6.6804
  Sterimol/B4: 6.92585  Sterimol/L: 15.7201 
 
 Surface and Volume Properties
  Accessible surface: 577.556  Positive charged surface: 367.454  Negative charged surface: 210.101  Volume: 349.5
  Hydrophobic surface: 473.31  Hydrophilic surface: 104.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056552
CHEMDIV-ZINC06894728