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PUBCHEM-ZINC04749419

 MMsINC code: MMs03165841
Type: Ionized
Formula: C20H26BrN2O2+
SMILES:   Brc1ccc(NC2CC[NH+](CC2)Cc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C20H25BrN2O2/c1-24-19-8-3-15(13-20(19)25-2)14-23-11-9-18(10-12-23)22-17-6-4-16(21)5-7-17/h3-8,13,18,22H,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.344 g/mol  logS: -4.56627  SlogP: 3.3921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111271  Sterimol/B1: 2.29147  Sterimol/B2: 4.57415  Sterimol/B3: 5.65779
  Sterimol/B4: 6.55903  Sterimol/L: 19.2839 
 
 Surface and Volume Properties
  Accessible surface: 668.031  Positive charged surface: 458.577  Negative charged surface: 209.453  Volume: 372.125
  Hydrophobic surface: 623.11  Hydrophilic surface: 44.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03165840
PUBCHEM-ZINC04749419