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CHEMBLOCK-ZINC04710424

 MMsINC code: MMs00572249
Type: Neutral
Formula: C23H18FN5O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1n(ncc1C(=O)NCc1cccnc1)-c1ccccc1
InChI:   InChI=1/C23H18FN5O2/c24-18-10-8-17(9-11-18)22(30)28-21-20(15-27-29(21)19-6-2-1-3-7-19)23(31)26-14-16-5-4-12-25-13-16/h1-13,15H,14H2,(H,26,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.428 g/mol  logS: -4.77091  SlogP: 3.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547808  Sterimol/B1: 2.99468  Sterimol/B2: 3.41734  Sterimol/B3: 3.91881
  Sterimol/B4: 10.1986  Sterimol/L: 18.0368 
 
 Surface and Volume Properties
  Accessible surface: 683.026  Positive charged surface: 408.281  Negative charged surface: 274.746  Volume: 381.625
  Hydrophobic surface: 590.125  Hydrophilic surface: 92.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.