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PUBCHEM-ZINC02494144

 MMsINC code: MMs02889494
Type: Neutral
Formula: C13H15BrN2O
SMILES:   Brc1ccccc1OCCCCn1ccnc1
InChI:   InChI=1/C13H15BrN2O/c14-12-5-1-2-6-13(12)17-10-4-3-8-16-9-7-15-11-16/h1-2,5-7,9,11H,3-4,8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.18 g/mol  logS: -3.22176  SlogP: 3.7712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039241  Sterimol/B1: 2.56065  Sterimol/B2: 3.57146  Sterimol/B3: 3.63389
  Sterimol/B4: 6.81004  Sterimol/L: 16.1341 
 
 Surface and Volume Properties
  Accessible surface: 514.092  Positive charged surface: 313.274  Negative charged surface: 200.818  Volume: 254.125
  Hydrophobic surface: 476.708  Hydrophilic surface: 37.384
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.