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IFLAB-ZINC04330836

 MMsINC code: MMs02042521
Type: Ionized
Formula: C23H31N4O4+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)Nc1ccc(OC)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O4/c1-26(2)19-8-4-17(5-9-19)21(27-12-14-31-15-13-27)16-24-22(28)23(29)25-18-6-10-20(30-3)11-7-18/h4-11,21H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.956 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: 0.0696087  Sterimol/B1: 2.3835  Sterimol/B2: 2.75758  Sterimol/B3: 4.80975
  Sterimol/B4: 9.24008  Sterimol/L: 20.5592 
 
 Surface and Volume Properties
  Accessible surface: 740.838  Positive charged surface: 592.123  Negative charged surface: 148.715  Volume: 426
  Hydrophobic surface: 629.193  Hydrophilic surface: 111.645
 
 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:


MMs02042520
IFLAB-ZINC04330836