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CHEMDIV-ZINC06948668

 MMsINC code: MMs01067938
Type: Neutral
Formula: C21H26FN3O3
SMILES:   Fc1ccc(cc1)-c1n(CC(=O)N2CCN(CC2)C)c(C)c(c1)C(OCC)=O
InChI:   InChI=1/C21H26FN3O3/c1-4-28-21(27)18-13-19(16-5-7-17(22)8-6-16)25(15(18)2)14-20(26)24-11-9-23(3)10-12-24/h5-8,13H,4,9-12,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.455 g/mol  logS: -3.54791  SlogP: 2.81972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555753  Sterimol/B1: 3.09333  Sterimol/B2: 3.32898  Sterimol/B3: 3.99998
  Sterimol/B4: 9.56806  Sterimol/L: 18.4877 
 
 Surface and Volume Properties
  Accessible surface: 671.917  Positive charged surface: 470.301  Negative charged surface: 201.617  Volume: 374.375
  Hydrophobic surface: 587.463  Hydrophilic surface: 84.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01067939
CHEMDIV-ZINC06948668