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NCID-ZINC05493385

 MMsINC code: MMs02466817
Type: Ionized
Formula: C23H28NO3+
SMILES:   O(C)c1ccc(cc1)C1[NH+](C)C(C2CCCC1C2=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H27NO3/c1-24-21(15-7-11-17(26-2)12-8-15)19-5-4-6-20(23(19)25)22(24)16-9-13-18(27-3)14-10-16/h7-14,19-22H,4-6H2,1-3H3/p+1/t19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.481 g/mol  logS: -4.16135  SlogP: 3.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107556  Sterimol/B1: 2.22901  Sterimol/B2: 5.59607  Sterimol/B3: 5.75218
  Sterimol/B4: 6.48762  Sterimol/L: 17.4173 
 
 Surface and Volume Properties
  Accessible surface: 624.712  Positive charged surface: 459.581  Negative charged surface: 165.131  Volume: 376.25
  Hydrophobic surface: 557.953  Hydrophilic surface: 66.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02466816
NCID-ZINC05493385