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IBS-ZINC05219305

 MMsINC code: MMs01932610
Type: Tautomer
Formula: C23H23FN4O3
SMILES:   Fc1ccccc1C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1n2c(nc1C)C=CC=C
2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-11-7-6-10-17(27)25-14)21(29)18-20(15-8-4-5-9-16(15)24)28(13-12-26(2)3)23(31)22(18)30/h4-11,20,29H,12-13H2,1-3H3/b21-18-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -3.75262  SlogP: 2.90692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166518  Sterimol/B1: 2.26341  Sterimol/B2: 2.2844  Sterimol/B3: 6.4079
  Sterimol/B4: 8.44989  Sterimol/L: 15.2456 
 
 Surface and Volume Properties
  Accessible surface: 619.018  Positive charged surface: 399.22  Negative charged surface: 219.798  Volume: 391.125
  Hydrophobic surface: 490.106  Hydrophilic surface: 128.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01932609
IBS-ZINC05219305