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CHEMBRIDGE-ZINC04842257

 MMsINC code: MMs00799548
Type: Ionized
Formula: C16H27N2O2+
SMILES:   O(C(C)C)c1cc(OCC[NH+]2CCN(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.404 g/mol  logS: -2.06029  SlogP: 0.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672681  Sterimol/B1: 1.969  Sterimol/B2: 3.45964  Sterimol/B3: 4.16356
  Sterimol/B4: 7.31779  Sterimol/L: 16.7809 
 
 Surface and Volume Properties
  Accessible surface: 593.307  Positive charged surface: 485.677  Negative charged surface: 107.63  Volume: 303.875
  Hydrophobic surface: 524.549  Hydrophilic surface: 68.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00799547
CHEMBRIDGE-ZINC04842257