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IBS-ZINC05354242

 MMsINC code: MMs01944347
Type: Ionized
Formula: C24H33N2O5+
SMILES:   O(CC)c1cc(NC(=O)C[NH+]2CCc3c(cc(OC)c(OC)c3)C2C)ccc1OCC
InChI:   InChI=1/C24H32N2O5/c1-6-30-20-9-8-18(13-23(20)31-7-2)25-24(27)15-26-11-10-17-12-21(28-4)22(29-5)14-19(17)16(26)3/h8-9,12-14,16H,6-7,10-11,15H2,1-5H3,(H,25,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.537 g/mol  logS: -4.59539  SlogP: 2.73737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454621  Sterimol/B1: 2.4558  Sterimol/B2: 3.37052  Sterimol/B3: 4.86016
  Sterimol/B4: 8.19606  Sterimol/L: 21.6905 
 
 Surface and Volume Properties
  Accessible surface: 793.63  Positive charged surface: 622.487  Negative charged surface: 171.143  Volume: 435.875
  Hydrophobic surface: 662.41  Hydrophilic surface: 131.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01944346
IBS-ZINC05354242