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CHEMBRIDGE-ZINC02818423

 MMsINC code: MMs00718337
Type: Neutral
Formula: C18H22BrNO3
SMILES:   Brc1ccc(OCC(O)CN(Cc2ccccc2)CCO)cc1
InChI:   InChI=1/C18H22BrNO3/c19-16-6-8-18(9-7-16)23-14-17(22)13-20(10-11-21)12-15-4-2-1-3-5-15/h1-9,17,21-22H,10-14H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.282 g/mol  logS: -3.78636  SlogP: 2.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537439  Sterimol/B1: 2.90285  Sterimol/B2: 3.16768  Sterimol/B3: 3.76576
  Sterimol/B4: 7.01167  Sterimol/L: 19.4415 
 
 Surface and Volume Properties
  Accessible surface: 623.645  Positive charged surface: 359.774  Negative charged surface: 263.871  Volume: 334.25
  Hydrophobic surface: 540.344  Hydrophilic surface: 83.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00718338
CHEMBRIDGE-ZINC02818423