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NCID-ZINC04428569

 MMsINC code: MMs02386886
Type: Ionized
Formula: C28H37BrNO+
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)C[NH+](CCCCCC)CCCCCC)cccc2
InChI:   InChI=1/C28H36BrNO/c1-3-5-7-11-17-30(18-12-8-6-4-2)21-28(31)23-16-15-22-20-27(29)25-14-10-9-13-24(25)26(22)19-23/h9-10,13-16,19-20H,3-8,11-12,17-18,21H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.514 g/mol  logS: -10.5587  SlogP: 6.9837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101922  Sterimol/B1: 2.14336  Sterimol/B2: 3.35058  Sterimol/B3: 6.26933
  Sterimol/B4: 15.1894  Sterimol/L: 19.1975 
 
 Surface and Volume Properties
  Accessible surface: 846.842  Positive charged surface: 530.574  Negative charged surface: 294.926  Volume: 481.625
  Hydrophobic surface: 772.618  Hydrophilic surface: 74.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02386885
NCID-ZINC04428569