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ASINEX-ZINC04944148

 MMsINC code: MMs00408968
Type: Tautomer
Formula: C24H24FN3O2
SMILES:   Fc1cc(ccc1)C1C2=C(N=C(C)C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C
InChI:   InChI=1/C24H24FN3O2/c1-13-7-8-20(26-12-13)28-24(30)21-15(3)27-18-9-14(2)10-19(29)23(18)22(21)16-5-4-6-17(25)11-16/h4-8,11-12,14,21-22H,9-10H2,1-3H3,(H,26,28,30)/t14-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.473 g/mol  logS: -4.68025  SlogP: 4.59522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0865697  Sterimol/B1: 3.96056  Sterimol/B2: 5.02308  Sterimol/B3: 5.23646
  Sterimol/B4: 5.77343  Sterimol/L: 18.5083 
 
 Surface and Volume Properties
  Accessible surface: 655.808  Positive charged surface: 429.121  Negative charged surface: 226.688  Volume: 382.5
  Hydrophobic surface: 567.196  Hydrophilic surface: 88.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00408964
ASINEX-ZINC04944148