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COMGENEX-ZINC06776816

 MMsINC code: MMs01209081
Type: Neutral
Formula: C23H31FN4O2
SMILES:   Fc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(CC(C)C)C(=O)NC(C)C
InChI:   InChI=1/C23H31FN4O2/c1-16(2)14-27(23(30)25-17(3)4)15-21(29)28-13-12-26-11-5-6-20(26)22(28)18-7-9-19(24)10-8-18/h5-11,16-17,22H,12-15H2,1-4H3,(H,25,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.525 g/mol  logS: -3.41986  SlogP: 3.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932368  Sterimol/B1: 2.17641  Sterimol/B2: 3.17502  Sterimol/B3: 4.72524
  Sterimol/B4: 9.63231  Sterimol/L: 15.9358 
 
 Surface and Volume Properties
  Accessible surface: 708.921  Positive charged surface: 445.869  Negative charged surface: 263.052  Volume: 412.625
  Hydrophobic surface: 566.616  Hydrophilic surface: 142.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.