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PUBCHEM-ZINC06187965

 MMsINC code: MMs03589191
Type: Neutral
Formula: C20H18BrN3O
SMILES:   Brc1cc(ccc1OC(C)C)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C20H18BrN3O/c1-12(2)25-19-7-5-14(10-16(19)21)9-15(11-22)20-23-17-6-4-13(3)8-18(17)24-20/h4-10,12H,1-3H3,(H,23,24)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.288 g/mol  logS: -6.53975  SlogP: 5.4852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194816  Sterimol/B1: 3.23271  Sterimol/B2: 3.53516  Sterimol/B3: 4.60492
  Sterimol/B4: 4.97313  Sterimol/L: 20.2965 
 
 Surface and Volume Properties
  Accessible surface: 641.671  Positive charged surface: 336.791  Negative charged surface: 304.88  Volume: 347.75
  Hydrophobic surface: 515.941  Hydrophilic surface: 125.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.