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PUBCHEM-ZINC05885564

 MMsINC code: MMs03428757
Type: Ionized
Formula: C25H42N3O3+
SMILES:   OC(CCc1ccccc1C(=O)NC(C)(C)C)C[NH+]1CCCCC1C(=O)NC(C)(C)C
InChI:   InChI=1/C25H41N3O3/c1-24(2,3)26-22(30)20-12-8-7-11-18(20)14-15-19(29)17-28-16-10-9-13-21(28)23(31)27-25(4,5)6/h7-8,11-12,19,21,29H,9-10,13-17H2,1-6H3,(H,26,30)(H,27,31)/p+1/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.629 g/mol  logS: -4.32875  SlogP: 1.86047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101772  Sterimol/B1: 3.91508  Sterimol/B2: 4.45985  Sterimol/B3: 4.60362
  Sterimol/B4: 9.55821  Sterimol/L: 17.7685 
 
 Surface and Volume Properties
  Accessible surface: 773.345  Positive charged surface: 570.356  Negative charged surface: 202.99  Volume: 463.875
  Hydrophobic surface: 630.584  Hydrophilic surface: 142.761
 
 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:


MMs03428756
PUBCHEM-ZINC05885564