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PUBCHEM-ZINC00597106

 MMsINC code: MMs02711250
Type: Ionized
Formula: C28H28N3O3+
SMILES:   O(CC(O)COc1c2cc([nH]c2ccc1)C#N)C1C[NH+](C1)C(c1ccccc1)c1cccc
c1
InChI:   InChI=1/C28H27N3O3/c29-15-22-14-25-26(30-22)12-7-13-27(25)34-19-23(32)18-33-24-16-31(17-24)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,23-24,28,30,32H,16-19H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.55 g/mol  logS: -5.72725  SlogP: 2.94808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687402  Sterimol/B1: 2.6112  Sterimol/B2: 4.41287  Sterimol/B3: 5.25403
  Sterimol/B4: 9.08216  Sterimol/L: 21.2072 
 
 Surface and Volume Properties
  Accessible surface: 808.233  Positive charged surface: 438.183  Negative charged surface: 300.487  Volume: 459.875
  Hydrophobic surface: 640.58  Hydrophilic surface: 167.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02711249
PUBCHEM-ZINC00597106