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ENAMINE-ZINC03353896

 MMsINC code: MMs01391344
Type: Tautomer
Formula: C18H24F3N5O3
SMILES:   FC(F)(F)CNC(=O)CN1C(=O)c2n(cnc2N(CCCC)C1=O)C1CCCC1
InChI:   InChI=1/C18H24F3N5O3/c1-2-3-8-24-15-14(26(11-23-15)12-6-4-5-7-12)16(28)25(17(24)29)9-13(27)22-10-18(19,20)21/h11-12H,2-10H2,1H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.416 g/mol  logS: -3.94401  SlogP: 3.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793156  Sterimol/B1: 2.47874  Sterimol/B2: 2.91937  Sterimol/B3: 3.9096
  Sterimol/B4: 12.7869  Sterimol/L: 16.3637 
 
 Surface and Volume Properties
  Accessible surface: 672.736  Positive charged surface: 423.837  Negative charged surface: 248.9  Volume: 361.625
  Hydrophobic surface: 423.983  Hydrophilic surface: 248.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01391343
ENAMINE-ZINC03353896