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PUBCHEM-ZINC03215221

 MMsINC code: MMs03008202
Type: Neutral
Formula: C29H27F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)c2cn(nc2-c2ccc(cc2)C)-c2ccccc2)c(N2CCCCC2
)cc1
InChI:   InChI=1/C29H27F3N4O/c1-20-10-12-21(13-11-20)27-24(19-36(34-27)23-8-4-2-5-9-23)28(37)33-25-18-22(29(30,31)32)14-15-26(25)35-16-6-3-7-17-35/h2,4-5,8-15,18-19H,3,6-7,16-17H2,1H3,(H,33,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.556 g/mol  logS: -8.11599  SlogP: 7.42062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794812  Sterimol/B1: 3.24216  Sterimol/B2: 3.59654  Sterimol/B3: 4.89105
  Sterimol/B4: 13.4762  Sterimol/L: 16.2237 
 
 Surface and Volume Properties
  Accessible surface: 802.636  Positive charged surface: 428.697  Negative charged surface: 373.939  Volume: 468.125
  Hydrophobic surface: 645.127  Hydrophilic surface: 157.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.