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IBS-ZINC02216109

 MMsINC code: MMs01805615
Type: Neutral
Formula: C23H22FN3O3
SMILES:   Fc1ccc(cc1)CN1C(=O)C2C(C(NC23c2c(NC3=O)cccc2)C(C)C)C1=O
InChI:   InChI=1/C23H22FN3O3/c1-12(2)19-17-18(23(26-19)15-5-3-4-6-16(15)25-22(23)30)21(29)27(20(17)28)11-13-7-9-14(24)10-8-13/h3-10,12,17-19,26H,11H2,1-2H3,(H,25,30)/t17-,18+,19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.445 g/mol  logS: -4.53447  SlogP: 2.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139141  Sterimol/B1: 1.99337  Sterimol/B2: 3.5067  Sterimol/B3: 4.10925
  Sterimol/B4: 10.2552  Sterimol/L: 14.6459 
 
 Surface and Volume Properties
  Accessible surface: 599.153  Positive charged surface: 354.311  Negative charged surface: 244.842  Volume: 370.5
  Hydrophobic surface: 439.984  Hydrophilic surface: 159.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.