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ASINEX-ZINC00307736

 MMsINC code: MMs00115324
Type: Neutral
Formula: C15H23N2O2+
SMILES:   O(CC[N+](CC=C)(C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C15H22N2O2/c1-5-10-17(3,4)11-12-19-15-8-6-14(7-9-15)16-13(2)18/h5-9H,1,10-12H2,2-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -1.90845  SlogP: 2.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476438  Sterimol/B1: 3.00838  Sterimol/B2: 3.15042  Sterimol/B3: 3.98333
  Sterimol/B4: 4.10423  Sterimol/L: 17.7974 
 
 Surface and Volume Properties
  Accessible surface: 528.977  Positive charged surface: 376.488  Negative charged surface: 152.489  Volume: 279
  Hydrophobic surface: 396.473  Hydrophilic surface: 132.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.