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PUBCHEM-ZINC01343199

 MMsINC code: MMs02798114
Type: Neutral
Formula: C18H17ClFN3O2
SMILES:   Clc1ccccc1NC(=O)C1N(CCC1)C(=O)Nc1ccccc1F
InChI:   InChI=1/C18H17ClFN3O2/c19-12-6-1-3-8-14(12)21-17(24)16-10-5-11-23(16)18(25)22-15-9-4-2-7-13(15)20/h1-4,6-9,16H,5,10-11H2,(H,21,24)(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.804 g/mol  logS: -4.90028  SlogP: 4.1141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124808  Sterimol/B1: 2.70696  Sterimol/B2: 3.5414  Sterimol/B3: 5.46454
  Sterimol/B4: 8.7234  Sterimol/L: 14.4868 
 
 Surface and Volume Properties
  Accessible surface: 598.993  Positive charged surface: 325.29  Negative charged surface: 273.703  Volume: 319.375
  Hydrophobic surface: 550.568  Hydrophilic surface: 48.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.