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IFLAB-ZINC02696110

 MMsINC code: MMs01995025
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CC(O)CN1CCN(CC1)CCO)c1cc(ccc1)C
InChI:   InChI=1/C16H26N2O3/c1-14-3-2-4-16(11-14)21-13-15(20)12-18-7-5-17(6-8-18)9-10-19/h2-4,11,15,19-20H,5-10,12-13H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -1.44872  SlogP: 0.34462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412852  Sterimol/B1: 2.24996  Sterimol/B2: 3.34832  Sterimol/B3: 4.18797
  Sterimol/B4: 6.00013  Sterimol/L: 18.7411 
 
 Surface and Volume Properties
  Accessible surface: 592.184  Positive charged surface: 454.66  Negative charged surface: 137.524  Volume: 302.375
  Hydrophobic surface: 491.193  Hydrophilic surface: 100.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01995026
IFLAB-ZINC02696110