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CHEMBRIDGE-ZINC04842257

 MMsINC code: MMs00799547
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(C(C)C)c1cc(OCCN2CCN(CC2)C)ccc1
InChI:   InChI=1/C16H26N2O2/c1-14(2)20-16-6-4-5-15(13-16)19-12-11-18-9-7-17(3)8-10-18/h4-6,13-14H,7-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.08468  SlogP: 2.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640382  Sterimol/B1: 2.22154  Sterimol/B2: 3.78337  Sterimol/B3: 3.87761
  Sterimol/B4: 6.92363  Sterimol/L: 16.9933 
 
 Surface and Volume Properties
  Accessible surface: 574.773  Positive charged surface: 462.816  Negative charged surface: 111.957  Volume: 298.25
  Hydrophobic surface: 520.034  Hydrophilic surface: 54.739
 
 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


MMs00799548
CHEMBRIDGE-ZINC04842257