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CHEMDIV-ZINC04909550

 MMsINC code: MMs00964020
Type: Neutral
Formula: C25H20FN3O2
SMILES:   Fc1ccc(NC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C25H20FN3O2/c1-29-23(20-14-27-21-9-5-4-6-17(20)21)22(18-7-2-3-8-19(18)25(29)31)24(30)28-16-12-10-15(26)11-13-16/h2-14,22-23,27H,1H3,(H,28,30)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.452 g/mol  logS: -5.83266  SlogP: 4.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241995  Sterimol/B1: 1.969  Sterimol/B2: 5.24486  Sterimol/B3: 6.85491
  Sterimol/B4: 8.78989  Sterimol/L: 16.9327 
 
 Surface and Volume Properties
  Accessible surface: 653.277  Positive charged surface: 367.027  Negative charged surface: 282.321  Volume: 385
  Hydrophobic surface: 572.187  Hydrophilic surface: 81.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.