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IFLAB-ZINC02966235

 MMsINC code: MMs02003997
Type: Neutral
Formula: C20H22BrN2O2+
SMILES:   Brc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccccc1OC)CCCC2
InChI:   InChI=1/C20H22BrN2O2/c1-25-18-7-3-2-6-17(18)22-14-20(24,15-9-11-16(21)12-10-15)23-13-5-4-8-19(22)23/h2-3,6-7,9-12,24H,4-5,8,13-14H2,1H3/q+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.312 g/mol  logS: -4.7906  SlogP: 4.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300262  Sterimol/B1: 2.28587  Sterimol/B2: 2.99675  Sterimol/B3: 5.90344
  Sterimol/B4: 8.38866  Sterimol/L: 14.2975 
 
 Surface and Volume Properties
  Accessible surface: 598.162  Positive charged surface: 368.413  Negative charged surface: 229.749  Volume: 352.75
  Hydrophobic surface: 551.818  Hydrophilic surface: 46.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.