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PUBCHEM-ZINC03002180

 MMsINC code: MMs02978185
Type: Neutral
Formula: C14H16BrClN2O2
SMILES:   Brc1cc(cc(Cl)c1OCCOCCn1ccnc1)C
InChI:   InChI=1/C14H16BrClN2O2/c1-11-8-12(15)14(13(16)9-11)20-7-6-19-5-4-18-3-2-17-10-18/h2-3,8-10H,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.651 g/mol  logS: -4.16907  SlogP: 3.96942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448492  Sterimol/B1: 3.33629  Sterimol/B2: 3.54647  Sterimol/B3: 3.61991
  Sterimol/B4: 5.91311  Sterimol/L: 18.0065 
 
 Surface and Volume Properties
  Accessible surface: 574.171  Positive charged surface: 345.457  Negative charged surface: 228.714  Volume: 296.75
  Hydrophobic surface: 531.718  Hydrophilic surface: 42.453
 
 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: no related molecules available.