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COMGENEX-ZINC06696485

 MMsINC code: MMs01188259
Type: Neutral
Formula: C20H20FN3O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)CCC)cc(cc2)C(O)=O
InChI:   InChI=1/C20H20FN3O3/c1-2-3-19(25)22-11-18-23-16-10-14(20(26)27)6-9-17(16)24(18)12-13-4-7-15(21)8-5-13/h4-10H,2-3,11-12H2,1H3,(H,22,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.396 g/mol  logS: -4.43317  SlogP: 3.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939132  Sterimol/B1: 2.38805  Sterimol/B2: 3.61106  Sterimol/B3: 5.36503
  Sterimol/B4: 6.88571  Sterimol/L: 18.1645 
 
 Surface and Volume Properties
  Accessible surface: 605.665  Positive charged surface: 352.829  Negative charged surface: 252.836  Volume: 342.125
  Hydrophobic surface: 407.435  Hydrophilic surface: 198.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01188260
COMGENEX-ZINC06696485