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PUBCHEM-ZINC05421713

 MMsINC code: MMs03264436
Type: Ionized
Formula: C23H31N2O4+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1cc(OC)ccc1)c1cc(ccc1)C(=O)CC
InChI:   InChI=1/C23H30N2O4/c1-3-23(27)18-6-4-9-22(14-18)29-17-20(26)16-24-10-12-25(13-11-24)19-7-5-8-21(15-19)28-2/h4-9,14-15,20,26H,3,10-13,16-17H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -3.54123  SlogP: 1.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149934  Sterimol/B1: 2.8842  Sterimol/B2: 3.37113  Sterimol/B3: 3.54821
  Sterimol/B4: 6.73784  Sterimol/L: 24.706 
 
 Surface and Volume Properties
  Accessible surface: 739.094  Positive charged surface: 552.501  Negative charged surface: 186.593  Volume: 406.625
  Hydrophobic surface: 612.546  Hydrophilic surface: 126.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs03264435
PUBCHEM-ZINC05421713