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NIH-ZINC02939616

 MMsINC code: MMs02525076
Type: Neutral
Formula: C18H17ClF3N3O3
SMILES:   Clc1ccc(cc1NC(=O)CN1CCN(CC1)C(=O)c1occc1)C(F)(F)F
InChI:   InChI=1/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.799 g/mol  logS: -5.01059  SlogP: 3.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765634  Sterimol/B1: 2.90969  Sterimol/B2: 3.90283  Sterimol/B3: 5.2797
  Sterimol/B4: 7.46607  Sterimol/L: 16.9032 
 
 Surface and Volume Properties
  Accessible surface: 641.336  Positive charged surface: 323.188  Negative charged surface: 318.148  Volume: 340.875
  Hydrophobic surface: 468.417  Hydrophilic surface: 172.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02525077
NIH-ZINC02939616