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IFLAB-ZINC04330886

 MMsINC code: MMs02042551
Type: Ionized
Formula: C23H31N4O4+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)Nc1cc(OC)ccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O4/c1-26(2)19-9-7-17(8-10-19)21(27-11-13-31-14-12-27)16-24-22(28)23(29)25-18-5-4-6-20(15-18)30-3/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.076 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: 0.0838037  Sterimol/B1: 2.60841  Sterimol/B2: 2.84314  Sterimol/B3: 5.45345
  Sterimol/B4: 9.61393  Sterimol/L: 18.9913 
 
 Surface and Volume Properties
  Accessible surface: 747.963  Positive charged surface: 596.651  Negative charged surface: 151.312  Volume: 428
  Hydrophobic surface: 635.918  Hydrophilic surface: 112.045
 
 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:


MMs02042550
IFLAB-ZINC04330886