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CHEMBRIDGE-ZINC00758160

 MMsINC code: MMs00644223
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(C)c1cc(NC2CCN(CC2)CCC)ccc1OC
InChI:   InChI=1/C16H26N2O2/c1-4-9-18-10-7-13(8-11-18)17-14-5-6-15(19-2)16(12-14)20-3/h5-6,12-13,17H,4,7-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.26135  SlogP: 2.9901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532648  Sterimol/B1: 2.44727  Sterimol/B2: 4.14848  Sterimol/B3: 4.35598
  Sterimol/B4: 5.33224  Sterimol/L: 16.8101 
 
 Surface and Volume Properties
  Accessible surface: 560.291  Positive charged surface: 469.098  Negative charged surface: 91.1936  Volume: 295.25
  Hydrophobic surface: 504.216  Hydrophilic surface: 56.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00644224
CHEMBRIDGE-ZINC00758160