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ENAMINE-ZINC03401572

 MMsINC code: MMs01420332
Type: Neutral
Formula: C19H25BrNO3+
SMILES:   Brc1cc(OCC(O)C[NH+](Cc2ccc(OCC)cc2)C)ccc1
InChI:   InChI=1/C19H24BrNO3/c1-3-23-18-9-7-15(8-10-18)12-21(2)13-17(22)14-24-19-6-4-5-16(20)11-19/h4-11,17,22H,3,12-14H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.317 g/mol  logS: -4.3421  SlogP: 2.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237522  Sterimol/B1: 2.90859  Sterimol/B2: 3.1079  Sterimol/B3: 3.65525
  Sterimol/B4: 6.92059  Sterimol/L: 21.7511 
 
 Surface and Volume Properties
  Accessible surface: 677.307  Positive charged surface: 426.816  Negative charged surface: 250.491  Volume: 360.75
  Hydrophobic surface: 589.336  Hydrophilic surface: 87.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01420333
ENAMINE-ZINC03401572