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CHEMBRIDGE-ZINC04870148

 MMsINC code: MMs00807508
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(CCC)c1ccccc1OCCN1CCN(CC1)C
InChI:   InChI=1/C16H26N2O2/c1-3-13-19-15-6-4-5-7-16(15)20-14-12-18-10-8-17(2)9-11-18/h4-7H,3,8-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -1.95924  SlogP: 2.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117778  Sterimol/B1: 2.50414  Sterimol/B2: 3.93436  Sterimol/B3: 4.02706
  Sterimol/B4: 9.60599  Sterimol/L: 14.2475 
 
 Surface and Volume Properties
  Accessible surface: 583.248  Positive charged surface: 480.11  Negative charged surface: 103.137  Volume: 298.125
  Hydrophobic surface: 549.525  Hydrophilic surface: 33.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00807509
CHEMBRIDGE-ZINC04870148