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CHEMBRIDGE-ZINC00677468

 MMsINC code: MMs00639704
Type: Neutral
Formula: C27H18FN5O2
SMILES:   Fc1ccccc1COc1ccc(cc1OC)C=1C(C#N)=C(n2c(nc3c2cccc3)C=1C#N)N
InChI:   InChI=1/C27H18FN5O2/c1-34-24-12-16(10-11-23(24)35-15-17-6-2-3-7-20(17)28)25-18(13-29)26(31)33-22-9-5-4-8-21(22)32-27(33)19(25)14-30/h2-12H,15,31H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.472 g/mol  logS: -7.19237  SlogP: 5.12827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041304  Sterimol/B1: 2.28164  Sterimol/B2: 2.49219  Sterimol/B3: 5.78247
  Sterimol/B4: 7.92403  Sterimol/L: 22.2217 
 
 Surface and Volume Properties
  Accessible surface: 736.944  Positive charged surface: 411.414  Negative charged surface: 325.529  Volume: 424.625
  Hydrophobic surface: 554.153  Hydrophilic surface: 182.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.