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ASINEX-ZINC04813381

 MMsINC code: MMs00372318
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1cc(ccc1OC)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)13-8-14-26-21(17-11-12-18(30-3)19(15-17)31-4)20(23(28)24(26)29)22(27)16-9-6-5-7-10-16/h5-7,9-12,15,20-21H,8,13-14H2,1-4H3/p+1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -3.93697  SlogP: 1.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153587  Sterimol/B1: 2.52788  Sterimol/B2: 4.51277  Sterimol/B3: 4.95489
  Sterimol/B4: 10.1557  Sterimol/L: 18.3922 
 
 Surface and Volume Properties
  Accessible surface: 730.317  Positive charged surface: 536.018  Negative charged surface: 194.298  Volume: 422.5
  Hydrophobic surface: 564.404  Hydrophilic surface: 165.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00372313
ASINEX-ZINC04813381