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CHEMBRIDGE-ZINC03001308

 MMsINC code: MMs00750011
Type: Ionized
Formula: C17H29N2O3+
SMILES:   O(CCOCC[NH+]1CCN(CC1)C)c1cc(OCC)ccc1
InChI:   InChI=1/C17H28N2O3/c1-3-21-16-5-4-6-17(15-16)22-14-13-20-12-11-19-9-7-18(2)8-10-19/h4-6,15H,3,7-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -1.87572  SlogP: 0.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138215  Sterimol/B1: 2.50238  Sterimol/B2: 3.83626  Sterimol/B3: 6.68756
  Sterimol/B4: 7.04048  Sterimol/L: 16.2543 
 
 Surface and Volume Properties
  Accessible surface: 641.195  Positive charged surface: 541.786  Negative charged surface: 99.4096  Volume: 329.875
  Hydrophobic surface: 586.671  Hydrophilic surface: 54.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00750010
CHEMBRIDGE-ZINC03001308