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ENAMINE-ZINC03504451

 MMsINC code: MMs01478804
Type: Neutral
Formula: C20H23ClFN3O2
SMILES:   Clc1cccc(F)c1C(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C20H23ClFN3O2/c1-3-25(4-2)13-12-23-19(26)14-8-10-15(11-9-14)24-20(27)18-16(21)6-5-7-17(18)22/h5-11H,3-4,12-13H2,1-2H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.874 g/mol  logS: -5.08258  SlogP: 3.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373977  Sterimol/B1: 2.76571  Sterimol/B2: 3.80231  Sterimol/B3: 4.6209
  Sterimol/B4: 5.59914  Sterimol/L: 21.5166 
 
 Surface and Volume Properties
  Accessible surface: 686.203  Positive charged surface: 393.581  Negative charged surface: 292.622  Volume: 366.875
  Hydrophobic surface: 562.349  Hydrophilic surface: 123.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01478805
ENAMINE-ZINC03504451