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PUBCHEM-ZINC00624471

 MMsINC code: MMs02714907
Type: Neutral
Formula: C23H18BrNO
SMILES:   Brc1ccc(cc1)C(C(CC(=O)c1ccccc1)c1ccccc1)C#N
InChI:   InChI=1/C23H18BrNO/c24-20-13-11-18(12-14-20)22(16-25)21(17-7-3-1-4-8-17)15-23(26)19-9-5-2-6-10-19/h1-14,21-22H,15H2/t21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.307 g/mol  logS: -6.44733  SlogP: 6.11308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129081  Sterimol/B1: 2.5187  Sterimol/B2: 3.53478  Sterimol/B3: 4.59307
  Sterimol/B4: 9.44063  Sterimol/L: 18.048 
 
 Surface and Volume Properties
  Accessible surface: 628.522  Positive charged surface: 288.031  Negative charged surface: 340.492  Volume: 364.375
  Hydrophobic surface: 551.097  Hydrophilic surface: 77.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.