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PUBCHEM-ZINC00247482

 MMsINC code: MMs02645294
Type: Neutral
Formula: C14H21BrN2O2
SMILES:   Brc1cc(ccc1OC)CN1CCN(CC1)CCO
InChI:   InChI=1/C14H21BrN2O2/c1-19-14-3-2-12(10-13(14)15)11-17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.238 g/mol  logS: -2.24129  SlogP: 1.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970309  Sterimol/B1: 2.42709  Sterimol/B2: 3.85719  Sterimol/B3: 5.47791
  Sterimol/B4: 5.49196  Sterimol/L: 15.5397 
 
 Surface and Volume Properties
  Accessible surface: 546.348  Positive charged surface: 396.331  Negative charged surface: 150.017  Volume: 285.75
  Hydrophobic surface: 484.733  Hydrophilic surface: 61.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02645295
PUBCHEM-ZINC00247482