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COMGENEX-ZINC06690167

 MMsINC code: MMs01185440
Type: Neutral
Formula: C20H21FN4O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)NC(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C20H21FN4O3/c1-12(2)23-20(28)22-10-18-24-16-9-14(19(26)27)5-8-17(16)25(18)11-13-3-6-15(21)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,26,27)(H2,22,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.411 g/mol  logS: -4.20446  SlogP: 3.6623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0876872  Sterimol/B1: 2.46601  Sterimol/B2: 3.06421  Sterimol/B3: 4.66557
  Sterimol/B4: 8.31351  Sterimol/L: 17.8371 
 
 Surface and Volume Properties
  Accessible surface: 628.783  Positive charged surface: 362.895  Negative charged surface: 265.888  Volume: 356.25
  Hydrophobic surface: 403.521  Hydrophilic surface: 225.262
 
 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


MMs01185441
COMGENEX-ZINC06690167