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ENAMINE-ZINC02948319

 MMsINC code: MMs01288651
Type: Neutral
Formula: C15H23BrN2O
SMILES:   Brc1ccc(OCCCCN2CCN(CC2)C)cc1
InChI:   InChI=1/C15H23BrN2O/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15/h4-7H,2-3,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.266 g/mol  logS: -2.87381  SlogP: 2.8555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241273  Sterimol/B1: 2.97534  Sterimol/B2: 3.16065  Sterimol/B3: 3.20522
  Sterimol/B4: 4.88077  Sterimol/L: 19.6943 
 
 Surface and Volume Properties
  Accessible surface: 583.213  Positive charged surface: 409.058  Negative charged surface: 174.155  Volume: 300.375
  Hydrophobic surface: 573.14  Hydrophilic surface: 10.073
 
 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


MMs01288652
ENAMINE-ZINC02948319