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IFLAB-ZINC04330915

 MMsINC code: MMs02042567
Type: Ionized
Formula: C23H31N4O4+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)Nc1ccccc1OC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O4/c1-26(2)18-10-8-17(9-11-18)20(27-12-14-31-15-13-27)16-24-22(28)23(29)25-19-6-4-5-7-21(19)30-3/h4-11,20H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -3.67021  SlogP: 0.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05285  Sterimol/B1: 2.32491  Sterimol/B2: 4.51858  Sterimol/B3: 5.09725
  Sterimol/B4: 6.1766  Sterimol/L: 21.208 
 
 Surface and Volume Properties
  Accessible surface: 740.509  Positive charged surface: 590.361  Negative charged surface: 150.148  Volume: 425.125
  Hydrophobic surface: 646.247  Hydrophilic surface: 94.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02042566
IFLAB-ZINC04330915