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ASINEX-ZINC04993873

 MMsINC code: MMs00426403
Type: Ionized
Formula: C14H20NO2+
SMILES:   O(C(=O)C1CC[NH2+]C1c1ccccc1)C(C)C
InChI:   InChI=1/C14H19NO2/c1-10(2)17-14(16)12-8-9-15-13(12)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/p+1/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.319 g/mol  logS: -2.27067  SlogP: 1.3581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226818  Sterimol/B1: 3.02026  Sterimol/B2: 4.7596  Sterimol/B3: 5.06032
  Sterimol/B4: 5.66788  Sterimol/L: 11.6284 
 
 Surface and Volume Properties
  Accessible surface: 458.453  Positive charged surface: 336.695  Negative charged surface: 121.758  Volume: 249.375
  Hydrophobic surface: 353.086  Hydrophilic surface: 105.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00426402
ASINEX-ZINC04993873