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NCID-ZINC01754760

 MMsINC code: MMs02364043
Type: Neutral
Formula: C27H29BrNO4+
SMILES:   Brc1cc(OC)c(OC)cc1CC1=[N+](CCc2c1cc(OCc1ccccc1)c(OC)c2)C
InChI:   InChI=1/C27H29BrNO4/c1-29-11-10-19-13-25(31-3)27(33-17-18-8-6-5-7-9-18)15-21(19)23(29)12-20-14-24(30-2)26(32-4)16-22(20)28/h5-9,13-16H,10-12,17H2,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=206.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.436 g/mol  logS: -6.72723  SlogP: 5.55044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167115  Sterimol/B1: 2.30736  Sterimol/B2: 4.31453  Sterimol/B3: 6.75048
  Sterimol/B4: 7.99892  Sterimol/L: 18.4105 
 
 Surface and Volume Properties
  Accessible surface: 742.179  Positive charged surface: 546.742  Negative charged surface: 195.437  Volume: 454.125
  Hydrophobic surface: 705.915  Hydrophilic surface: 36.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.