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PUBCHEM-ZINC02494052

 MMsINC code: MMs02889487
Type: Neutral
Formula: C13H15BrN2O
SMILES:   Brc1ccc(OCCCCn2ccnc2)cc1
InChI:   InChI=1/C13H15BrN2O/c14-12-3-5-13(6-4-12)17-10-2-1-8-16-9-7-15-11-16/h3-7,9,11H,1-2,8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2218 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: 0.0384018  Sterimol/B1: 2.55906  Sterimol/B2: 3.35425  Sterimol/B3: 3.84719
  Sterimol/B4: 5.31429  Sterimol/L: 17.5356 
 
 Surface and Volume Properties
  Accessible surface: 516.217  Positive charged surface: 310.349  Negative charged surface: 205.868  Volume: 254.125
  Hydrophobic surface: 473.868  Hydrophilic surface: 42.349
 
 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.