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CHEMBRIDGE-ZINC01213002

 MMsINC code: MMs00688806
Type: Neutral
Formula: C23H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C23H21F3N4O/c24-23(25,26)20-13-17(15-7-2-1-3-8-15)27-21-14-18(28-30(20)21)22(31)29-12-6-10-16-9-4-5-11-19(16)29/h1-5,7-9,11,14,17,20,27H,6,10,12-13H2/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.442 g/mol  logS: -5.42671  SlogP: 5.74727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031788  Sterimol/B1: 3.56804  Sterimol/B2: 3.64644  Sterimol/B3: 3.93661
  Sterimol/B4: 6.32284  Sterimol/L: 19.8587 
 
 Surface and Volume Properties
  Accessible surface: 650.235  Positive charged surface: 355.65  Negative charged surface: 294.585  Volume: 376
  Hydrophobic surface: 514.384  Hydrophilic surface: 135.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.