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IBS-ZINC06760822

 MMsINC code: MMs01971471
Type: Ionized
Formula: C23H26NO3+
SMILES:   O1C=C(C(=O)c2c1cc(OCC[NH+]1CCC(CC1)C)cc2)c1ccccc1
InChI:   InChI=1/C23H25NO3/c1-17-9-11-24(12-10-17)13-14-26-19-7-8-20-22(15-19)27-16-21(23(20)25)18-5-3-2-4-6-18/h2-8,15-17H,9-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.465 g/mol  logS: -5.45253  SlogP: 2.9964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0357501  Sterimol/B1: 2.08268  Sterimol/B2: 3.34276  Sterimol/B3: 4.228
  Sterimol/B4: 7.72235  Sterimol/L: 20.0688 
 
 Surface and Volume Properties
  Accessible surface: 661.886  Positive charged surface: 453.202  Negative charged surface: 208.684  Volume: 372.25
  Hydrophobic surface: 593.387  Hydrophilic surface: 68.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01971470
IBS-ZINC06760822