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ANALYTICONDISCOVERY-ZINC04236246

 MMsINC code: MMs00032052
Type: Neutral
Formula: C23H20F3N5O2
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC1=CC=C2N(CC3CC2CN(C3)c2ncccn2)C1=O
InChI:   InChI=1/C23H20F3N5O2/c24-23(25,26)17-4-2-15(3-5-17)20(32)29-18-6-7-19-16-10-14(12-31(19)21(18)33)11-30(13-16)22-27-8-1-9-28-22/h1-9,14,16H,10-13H2,(H,29,32)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.44 g/mol  logS: -5.50433  SlogP: 3.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757438  Sterimol/B1: 2.42663  Sterimol/B2: 3.26161  Sterimol/B3: 5.23012
  Sterimol/B4: 8.80073  Sterimol/L: 18.8636 
 
 Surface and Volume Properties
  Accessible surface: 678.425  Positive charged surface: 412.412  Negative charged surface: 266.013  Volume: 387.875
  Hydrophobic surface: 488.635  Hydrophilic surface: 189.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.