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COMGENEX-ZINC04383043

 MMsINC code: MMs01136153
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)NC(C)c1ccccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C25H24FN3O/c1-17-12-13-29-23(16-27-24(29)14-17)21(20-10-6-7-11-22(20)26)15-25(30)28-18(2)19-8-4-3-5-9-19/h3-14,16,18,21H,15H2,1-2H3,(H,28,30)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -5.22111  SlogP: 5.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944523  Sterimol/B1: 2.53089  Sterimol/B2: 3.20934  Sterimol/B3: 4.94753
  Sterimol/B4: 9.14132  Sterimol/L: 19.0179 
 
 Surface and Volume Properties
  Accessible surface: 683.009  Positive charged surface: 397.502  Negative charged surface: 285.508  Volume: 396.125
  Hydrophobic surface: 620.943  Hydrophilic surface: 62.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.