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PUBCHEM-ZINC03799438

 MMsINC code: MMs03076594
Type: Neutral
Formula: C19H27FN4O4
SMILES:   Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1N1CCN(CC1)CCOC
InChI:   InChI=1/C19H27FN4O4/c1-14(25)21-12-16-13-24(19(26)28-16)15-3-4-18(17(20)11-15)23-7-5-22(6-8-23)9-10-27-2/h3-4,11,16H,5-10,12-13H2,1-2H3,(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.447 g/mol  logS: -2.29833  SlogP: 1.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325792  Sterimol/B1: 3.38169  Sterimol/B2: 3.40854  Sterimol/B3: 3.88571
  Sterimol/B4: 6.07257  Sterimol/L: 22.2399 
 
 Surface and Volume Properties
  Accessible surface: 690.378  Positive charged surface: 520.122  Negative charged surface: 170.256  Volume: 369
  Hydrophobic surface: 556.512  Hydrophilic surface: 133.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03076595
PUBCHEM-ZINC03799438