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PUBCHEM-ZINC01380317

 MMsINC code: MMs02800654
Type: Neutral
Formula: C19H18ClFN4O
SMILES:   Clc1ccccc1NC(=O)N1CCC(n2c3c(nc2)cc(F)cc3)CC1
InChI:   InChI=1/C19H18ClFN4O/c20-15-3-1-2-4-16(15)23-19(26)24-9-7-14(8-10-24)25-12-22-17-11-13(21)5-6-18(17)25/h1-6,11-12,14H,7-10H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.831 g/mol  logS: -5.0119  SlogP: 4.7933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561829  Sterimol/B1: 3.1909  Sterimol/B2: 3.20014  Sterimol/B3: 4.27498
  Sterimol/B4: 5.67832  Sterimol/L: 19.4982 
 
 Surface and Volume Properties
  Accessible surface: 600.282  Positive charged surface: 335.49  Negative charged surface: 264.792  Volume: 331.125
  Hydrophobic surface: 544.551  Hydrophilic surface: 55.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.