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MDPI-ZINC04267859

 MMsINC code: MMs02186294
Type: Ionized
Formula: C29H31N2O4+
SMILES:   O(CC[NH+]1CCN(CC1)C(=O)c1ccc(OC)cc1)c1ccc(cc1)\C=C/C(=O)c1cc
ccc1
InChI:   InChI=1/C29H30N2O4/c1-34-26-14-10-25(11-15-26)29(33)31-19-17-30(18-20-31)21-22-35-27-12-7-23(8-13-27)9-16-28(32)24-5-3-2-4-6-24/h2-16H,17-22H2,1H3/p+1/b16-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.577 g/mol  logS: -5.92109  SlogP: 3.011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0745974  Sterimol/B1: 2.46697  Sterimol/B2: 3.49304  Sterimol/B3: 6.05873
  Sterimol/B4: 10.222  Sterimol/L: 22.5648 
 
 Surface and Volume Properties
  Accessible surface: 837.03  Positive charged surface: 567.009  Negative charged surface: 270.021  Volume: 478.5
  Hydrophobic surface: 750.509  Hydrophilic surface: 86.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02186293
MDPI-ZINC04267859