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COMGENEX-ZINC04382801

 MMsINC code: MMs01136020
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C23H23FN4O2/c1-14-6-7-19(15(2)10-14)26-23(30)28-9-8-20-18(13-28)22(29)27-21(25-20)12-16-4-3-5-17(24)11-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -5.49615  SlogP: 3.70521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527666  Sterimol/B1: 3.30545  Sterimol/B2: 3.32238  Sterimol/B3: 5.21552
  Sterimol/B4: 6.68936  Sterimol/L: 19.201 
 
 Surface and Volume Properties
  Accessible surface: 682.815  Positive charged surface: 435.083  Negative charged surface: 247.732  Volume: 381.625
  Hydrophobic surface: 576.068  Hydrophilic surface: 106.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.