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IBS-ZINC04085146

 MMsINC code: MMs01879452
Type: Neutral
Formula: C24H16ClFN2O
SMILES:   Clc1cccc(F)c1C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2cccc1
InChI:   InChI=1/C24H16ClFN2O/c25-17-9-5-10-18(26)21(17)16-12-28-23(13-6-1-2-7-14(13)24(28)29)22-20(16)15-8-3-4-11-19(15)27-22/h1-11,16,23,27H,12H2/t16-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.856 g/mol  logS: -6.61374  SlogP: 5.7466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106377  Sterimol/B1: 2.90867  Sterimol/B2: 3.50918  Sterimol/B3: 5.44856
  Sterimol/B4: 8.27837  Sterimol/L: 15.6491 
 
 Surface and Volume Properties
  Accessible surface: 585.962  Positive charged surface: 289.618  Negative charged surface: 293.577  Volume: 357.375
  Hydrophobic surface: 531.846  Hydrophilic surface: 54.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.