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PUBCHEM-ZINC03581390

 MMsINC code: MMs03017035
Type: Neutral
Formula: C21H22BrNO2
SMILES:   Brc1ccc(cc1)C(=O)c1ccc(OC\C=C\CN(C)C2CC2)cc1
InChI:   InChI=1/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.316 g/mol  logS: -5.55455  SlogP: 4.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228804  Sterimol/B1: 3.24456  Sterimol/B2: 3.57994  Sterimol/B3: 4.53008
  Sterimol/B4: 5.55052  Sterimol/L: 21.0951 
 
 Surface and Volume Properties
  Accessible surface: 670.529  Positive charged surface: 376.963  Negative charged surface: 293.566  Volume: 366.125
  Hydrophobic surface: 556.886  Hydrophilic surface: 113.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03017036
PUBCHEM-ZINC03581390