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IBS-ZINC04806200

 MMsINC code: MMs01894443
Type: Neutral
Formula: C20H24BrNO2
SMILES:   Brc1cc2oc3CCCCc3c2c(\C=N\C2CCCCCC2)c1O
InChI:   InChI=1/C20H24BrNO2/c21-16-11-18-19(14-9-5-6-10-17(14)24-18)15(20(16)23)12-22-13-7-3-1-2-4-8-13/h11-13,23H,1-10H2/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.321 g/mol  logS: -6.7347  SlogP: 5.92134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791219  Sterimol/B1: 3.88923  Sterimol/B2: 3.98881  Sterimol/B3: 4.55192
  Sterimol/B4: 8.46519  Sterimol/L: 15.0586 
 
 Surface and Volume Properties
  Accessible surface: 608.427  Positive charged surface: 406.129  Negative charged surface: 196.202  Volume: 347
  Hydrophobic surface: 562.755  Hydrophilic surface: 45.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.