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ASINEX-ZINC04854714

 MMsINC code: MMs00383591
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CC(O)CN1CCN(CC1)CC)c1cc(ccc1C)C
InChI:   InChI=1/C17H28N2O2/c1-4-18-7-9-19(10-8-18)12-16(20)13-21-17-11-14(2)5-6-15(17)3/h5-6,11,16,20H,4,7-10,12-13H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.13894  SlogP: 1.68064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387553  Sterimol/B1: 2.37607  Sterimol/B2: 4.06101  Sterimol/B3: 4.90339
  Sterimol/B4: 5.39264  Sterimol/L: 18.3407 
 
 Surface and Volume Properties
  Accessible surface: 598.166  Positive charged surface: 457.013  Negative charged surface: 141.153  Volume: 314
  Hydrophobic surface: 532.152  Hydrophilic surface: 66.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00383592
ASINEX-ZINC04854714