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ANALYTICONDISCOVERY-ZINC05397436

 MMsINC code: MMs00036039
Type: Neutral
Formula: C23H27F3N4O2
SMILES:   FC(F)(F)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCc2cccnc2)ccc1
InChI:   InChI=1/C23H27F3N4O2/c1-2-17-15-30(22(32)29-20-7-3-6-19(12-20)23(24,25)26)10-8-18(17)11-21(31)28-14-16-5-4-9-27-13-16/h3-7,9,12-13,17-18H,2,8,10-11,14-15H2,1H3,(H,28,31)(H,29,32)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.489 g/mol  logS: -4.2887  SlogP: 5.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549593  Sterimol/B1: 2.3527  Sterimol/B2: 2.78952  Sterimol/B3: 5.20225
  Sterimol/B4: 8.86611  Sterimol/L: 21.9823 
 
 Surface and Volume Properties
  Accessible surface: 730.454  Positive charged surface: 451.111  Negative charged surface: 279.344  Volume: 407.625
  Hydrophobic surface: 518.609  Hydrophilic surface: 211.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.