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ASINEX-ZINC04525061

 MMsINC code: MMs00348587
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(=O)c1ccccc1)C1CC([NH+](CC1C)C(C)C)C
InChI:   InChI=1/C17H25NO2/c1-12(2)18-11-13(3)16(10-14(18)4)20-17(19)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3/p+1/t13-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.37589  SlogP: 1.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264682  Sterimol/B1: 2.34257  Sterimol/B2: 4.31623  Sterimol/B3: 5.41765
  Sterimol/B4: 7.05513  Sterimol/L: 14.2761 
 
 Surface and Volume Properties
  Accessible surface: 525.613  Positive charged surface: 353.262  Negative charged surface: 172.351  Volume: 299.375
  Hydrophobic surface: 423.97  Hydrophilic surface: 101.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00348586
ASINEX-ZINC04525061