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ASINEX-ZINC04986876

 MMsINC code: MMs00423520
Type: Ionized
Formula: C24H31N4O3+
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C24H30N4O3/c29-21-15-22(28(17-21)24(31)26-19-9-5-2-6-10-19)23(30)25-20-11-13-27(14-12-20)16-18-7-3-1-4-8-18/h1-10,20-22,29H,11-17H2,(H,25,30)(H,26,31)/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -3.83662  SlogP: 1.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071157  Sterimol/B1: 3.10974  Sterimol/B2: 4.71927  Sterimol/B3: 6.38596
  Sterimol/B4: 7.32753  Sterimol/L: 17.5428 
 
 Surface and Volume Properties
  Accessible surface: 733.777  Positive charged surface: 498.483  Negative charged surface: 235.295  Volume: 424.625
  Hydrophobic surface: 616.134  Hydrophilic surface: 117.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00423519
ASINEX-ZINC04986876