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ASINEX-ZINC04525063

 MMsINC code: MMs00348588
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)c1ccccc1)C1CC(N(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/t13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.40028  SlogP: 3.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792681  Sterimol/B1: 2.36586  Sterimol/B2: 2.68222  Sterimol/B3: 4.15299
  Sterimol/B4: 7.39454  Sterimol/L: 16.4914 
 
 Surface and Volume Properties
  Accessible surface: 538.115  Positive charged surface: 352.481  Negative charged surface: 185.634  Volume: 294.25
  Hydrophobic surface: 434.797  Hydrophilic surface: 103.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00348589
ASINEX-ZINC04525063