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CHEMBRIDGE-ZINC01163722

 MMsINC code: MMs00676893
Type: Neutral
Formula: C21H24BrNO2
SMILES:   Brc1cc(C(CC(=O)NC2CCCCC2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C21H24BrNO2/c22-16-11-12-20(24)19(13-16)18(15-7-3-1-4-8-15)14-21(25)23-17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17-18,24H,2,5-6,9-10,14H2,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.332 g/mol  logS: -5.31644  SlogP: 5.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115652  Sterimol/B1: 2.55029  Sterimol/B2: 4.27619  Sterimol/B3: 5.4693
  Sterimol/B4: 8.1552  Sterimol/L: 16.4818 
 
 Surface and Volume Properties
  Accessible surface: 641.198  Positive charged surface: 380.163  Negative charged surface: 261.034  Volume: 360.5
  Hydrophobic surface: 570.745  Hydrophilic surface: 70.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.