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COMGENEX-ZINC06690009

 MMsINC code: MMs01185234
Type: Neutral
Formula: C21H23FN4O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CCNC(=O)NC(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C21H23FN4O3/c1-13(2)24-21(29)23-10-9-19-25-17-11-15(20(27)28)5-8-18(17)26(19)12-14-3-6-16(22)7-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,28)(H2,23,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.438 g/mol  logS: -4.26593  SlogP: 3.43837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444992  Sterimol/B1: 3.01303  Sterimol/B2: 4.11635  Sterimol/B3: 6.76132
  Sterimol/B4: 6.78483  Sterimol/L: 18.7933 
 
 Surface and Volume Properties
  Accessible surface: 684.172  Positive charged surface: 417.376  Negative charged surface: 266.795  Volume: 373.625
  Hydrophobic surface: 450.519  Hydrophilic surface: 233.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01185235
COMGENEX-ZINC06690009