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ENAMINE-ZINC06587667

 MMsINC code: MMs01679164
Type: Neutral
Formula: C20H21ClFN3O2
SMILES:   Clc1cccc(F)c1CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)C
InChI:   InChI=1/C20H21ClFN3O2/c1-25(11-15-16(21)6-4-7-17(15)22)12-19(26)24-18-8-3-2-5-14(18)20(27)23-13-9-10-13/h2-8,13H,9-12H2,1H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.858 g/mol  logS: -4.98054  SlogP: 3.7082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482298  Sterimol/B1: 2.30669  Sterimol/B2: 4.57332  Sterimol/B3: 6.01875
  Sterimol/B4: 6.61783  Sterimol/L: 19.0145 
 
 Surface and Volume Properties
  Accessible surface: 654.332  Positive charged surface: 384.294  Negative charged surface: 270.038  Volume: 361.375
  Hydrophobic surface: 545.337  Hydrophilic surface: 108.995
 
 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


MMs01679165
ENAMINE-ZINC06587667