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ASINEX-ZINC04595403

 MMsINC code: MMs00354448
Type: Ionized
Formula: C24H31N4O3+
SMILES:   O=C(N1CC[NH+](CC1)CCNC(=O)C(=O)Nc1ccc(cc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C24H30N4O3/c1-3-19-6-10-21(11-7-19)26-23(30)22(29)25-12-13-27-14-16-28(17-15-27)24(31)20-8-4-18(2)5-9-20/h4-11H,3,12-17H2,1-2H3,(H,25,29)(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.07942  SlogP: 0.65299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289013  Sterimol/B1: 2.97704  Sterimol/B2: 4.24918  Sterimol/B3: 4.50563
  Sterimol/B4: 6.64793  Sterimol/L: 24.8302 
 
 Surface and Volume Properties
  Accessible surface: 780.87  Positive charged surface: 535.841  Negative charged surface: 245.029  Volume: 431.5
  Hydrophobic surface: 609.267  Hydrophilic surface: 171.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00354447
ASINEX-ZINC04595403