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CHEMBRIDGE-ZINC01166204

 MMsINC code: MMs00677932
Type: Ionized
Formula: C19H31BrN2O+2
SMILES:   Brc1cc(C[NH+]2CCC([NH+]3CCCCCC3)CC2)c(OC)cc1
InChI:   InChI=1/C19H29BrN2O/c1-23-19-7-6-17(20)14-16(19)15-21-12-8-18(9-13-21)22-10-4-2-3-5-11-22/h6-7,14,18H,2-5,8-13,15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.374 g/mol  logS: -3.75451  SlogP: 1.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10051  Sterimol/B1: 1.969  Sterimol/B2: 4.03782  Sterimol/B3: 4.13355
  Sterimol/B4: 7.02185  Sterimol/L: 17.7291 
 
 Surface and Volume Properties
  Accessible surface: 619.017  Positive charged surface: 451.5  Negative charged surface: 167.517  Volume: 362.75
  Hydrophobic surface: 592.498  Hydrophilic surface: 26.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00677931
CHEMBRIDGE-ZINC01166204