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ASINEX-ZINC00300469

 MMsINC code: MMs00113673
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O(C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)C(CC)C
InChI:   InChI=1/C16H24N2O2/c1-4-13(2)17-8-10-18(11-9-17)16(19)14-6-5-7-15(12-14)20-3/h5-7,12-13H,4,8-11H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -2.35393  SlogP: 0.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105597  Sterimol/B1: 2.45051  Sterimol/B2: 3.58307  Sterimol/B3: 4.39937
  Sterimol/B4: 6.95387  Sterimol/L: 14.9565 
 
 Surface and Volume Properties
  Accessible surface: 545.028  Positive charged surface: 412.037  Negative charged surface: 132.991  Volume: 294.875
  Hydrophobic surface: 452.152  Hydrophilic surface: 92.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00113672
ASINEX-ZINC00300469