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IBS-ZINC05342284

 MMsINC code: MMs01940236
Type: Ionized
Formula: C23H26N2O5+2
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CC[NH+](CC2)CC)C(=O)/C/1=C\c1cc2OCOc2c
c1
InChI:   InChI=1/C23H24N2O5/c1-2-24-7-9-25(10-8-24)13-17-18(26)5-4-16-22(27)21(30-23(16)17)12-15-3-6-19-20(11-15)29-14-28-19/h3-6,11-12,26H,2,7-10,13-14H2,1H3/p+2/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -4.33825  SlogP: 0.3068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0791591  Sterimol/B1: 2.51097  Sterimol/B2: 3.04904  Sterimol/B3: 4.8538
  Sterimol/B4: 10  Sterimol/L: 17.3119 
 
 Surface and Volume Properties
  Accessible surface: 686.245  Positive charged surface: 500.867  Negative charged surface: 185.378  Volume: 391.875
  Hydrophobic surface: 486.757  Hydrophilic surface: 199.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs01940235
IBS-ZINC05342284