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PUBCHEM-ZINC00449347

 MMsINC code: MMs02685777
Type: Neutral
Formula: C17H16BrNO
SMILES:   Brc1ccc(N\C=C\C(=O)c2ccc(cc2)C)cc1C
InChI:   InChI=1/C17H16BrNO/c1-12-3-5-14(6-4-12)17(20)9-10-19-15-7-8-16(18)13(2)11-15/h3-11,19H,1-2H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.225 g/mol  logS: -5.27794  SlogP: 4.87444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00379525  Sterimol/B1: 2.51225  Sterimol/B2: 2.51281  Sterimol/B3: 3.11899
  Sterimol/B4: 5.09892  Sterimol/L: 18.8551 
 
 Surface and Volume Properties
  Accessible surface: 563.126  Positive charged surface: 255.404  Negative charged surface: 307.722  Volume: 292.625
  Hydrophobic surface: 510.531  Hydrophilic surface: 52.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02685778
PUBCHEM-ZINC00449347