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CHEMDIV-ZINC04075206

 MMsINC code: MMs00924857
Type: Tautomer
Formula: C25H26FN3O2
SMILES:   Fc1ccccc1NC(=O)C1C(C2C(N=C1C)=CCCC2=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H26FN3O2/c1-15-22(25(31)28-19-8-5-4-7-18(19)26)23(16-11-13-17(14-12-16)29(2)3)24-20(27-15)9-6-10-21(24)30/h4-5,7-9,11-14,22-24H,6,10H2,1-3H3,(H,28,31)/t22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.5 g/mol  logS: -4.42397  SlogP: 4.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15518  Sterimol/B1: 2.3604  Sterimol/B2: 3.98725  Sterimol/B3: 6.98001
  Sterimol/B4: 7.30729  Sterimol/L: 18.1477 
 
 Surface and Volume Properties
  Accessible surface: 672.353  Positive charged surface: 438.226  Negative charged surface: 234.126  Volume: 399.375
  Hydrophobic surface: 596.697  Hydrophilic surface: 75.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00924855
CHEMDIV-ZINC04075206