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CHEMBRIDGE-ZINC05027713

 MMsINC code: MMs00828687
Type: Neutral
Formula: C19H31BrN2O3
SMILES:   Brc1cc(cc(OCC)c1OCCC)CNCCCN1CCOCC1
InChI:   InChI=1/C19H31BrN2O3/c1-3-10-25-19-17(20)13-16(14-18(19)24-4-2)15-21-6-5-7-22-8-11-23-12-9-22/h13-14,21H,3-12,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.372 g/mol  logS: -3.56386  SlogP: 3.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431321  Sterimol/B1: 3.93339  Sterimol/B2: 4.01224  Sterimol/B3: 4.53226
  Sterimol/B4: 7.69204  Sterimol/L: 21.6571 
 
 Surface and Volume Properties
  Accessible surface: 728.529  Positive charged surface: 544.052  Negative charged surface: 184.478  Volume: 385.5
  Hydrophobic surface: 636.149  Hydrophilic surface: 92.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00828688
CHEMBRIDGE-ZINC05027713