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PUBCHEM-ZINC01533388

 MMsINC code: MMs02813824
Type: Neutral
Formula: C24H22BrNO
SMILES:   Brc1ccc(cc1)C(=O)c1ccc(cc1)-c1ccc(cc1)CN(CC=C)C
InChI:   InChI=1/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.35 g/mol  logS: -7.34214  SlogP: 6.2313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292413  Sterimol/B1: 3.34794  Sterimol/B2: 3.52015  Sterimol/B3: 3.92802
  Sterimol/B4: 6.44137  Sterimol/L: 21.541 
 
 Surface and Volume Properties
  Accessible surface: 686.163  Positive charged surface: 338.809  Negative charged surface: 335.951  Volume: 390.25
  Hydrophobic surface: 584.691  Hydrophilic surface: 101.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02813825
PUBCHEM-ZINC01533388