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COMGENEX-ZINC06697014

 MMsINC code: MMs01188984
Type: Neutral
Formula: C21H21FN4O
SMILES:   Fc1ccc(cc1)C1NC(Cc2nc[nH]c12)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H21FN4O/c1-13(14-5-3-2-4-6-14)25-21(27)18-11-17-20(24-12-23-17)19(26-18)15-7-9-16(22)10-8-15/h2-10,12-13,18-19,26H,11H2,1H3,(H,23,24)(H,25,27)/t13-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.424 g/mol  logS: -4.54987  SlogP: 3.22087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923363  Sterimol/B1: 2.12213  Sterimol/B2: 4.11167  Sterimol/B3: 6.10356
  Sterimol/B4: 6.28276  Sterimol/L: 17.8322 
 
 Surface and Volume Properties
  Accessible surface: 634.761  Positive charged surface: 392.864  Negative charged surface: 241.898  Volume: 348.625
  Hydrophobic surface: 531.836  Hydrophilic surface: 102.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.