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IFLAB-ZINC04374429

 MMsINC code: MMs02049505
Type: Ionized
Formula: C19H27N4O5+
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)N3CC[NH+](CC3)CCO)CC1=O)cc2
InChI:   InChI=1/C19H26N4O5/c24-8-7-21-3-5-22(6-4-21)19(26)20-14-11-18(25)23(13-14)15-1-2-16-17(12-15)28-10-9-27-16/h1-2,12,14,24H,3-11,13H2,(H,20,26)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -1.48894  SlogP: -1.5345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762718  Sterimol/B1: 2.76432  Sterimol/B2: 4.85413  Sterimol/B3: 5.61548
  Sterimol/B4: 5.64864  Sterimol/L: 18.1473 
 
 Surface and Volume Properties
  Accessible surface: 661.089  Positive charged surface: 525.722  Negative charged surface: 135.367  Volume: 365.5
  Hydrophobic surface: 504.094  Hydrophilic surface: 156.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02049504
IFLAB-ZINC04374429