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PUBCHEM-ZINC06238750

 MMsINC code: MMs03629915
Type: Neutral
Formula: C21H20N4
SMILES:   n1c(cc(-c2ccc(cc2)C(C)(C)C)c(C#N)c1N)-c1ncccc1
InChI:   InChI=1/C21H20N4/c1-21(2,3)15-9-7-14(8-10-15)16-12-19(18-6-4-5-11-24-18)25-20(23)17(16)13-22/h4-12H,1-3H3,(H2,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -6.06161  SlogP: 4.56198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412151  Sterimol/B1: 3.15104  Sterimol/B2: 3.36827  Sterimol/B3: 3.96792
  Sterimol/B4: 8.12527  Sterimol/L: 17.0911 
 
 Surface and Volume Properties
  Accessible surface: 606.487  Positive charged surface: 381.396  Negative charged surface: 221.178  Volume: 334.5
  Hydrophobic surface: 402.438  Hydrophilic surface: 204.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.