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CHEMBRIDGE-ZINC03003420

 MMsINC code: MMs00751337
Type: Ionized
Formula: C14H25N2O3+
SMILES:   O(CCOCC[NH2+]CCN)c1cc(OCC)ccc1
InChI:   InChI=1/C14H24N2O3/c1-2-18-13-4-3-5-14(12-13)19-11-10-17-9-8-16-7-6-15/h3-5,12,16H,2,6-11,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -1.3894  SlogP: 0.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112167  Sterimol/B1: 2.46678  Sterimol/B2: 3.58341  Sterimol/B3: 5.74422
  Sterimol/B4: 7.65357  Sterimol/L: 14.894 
 
 Surface and Volume Properties
  Accessible surface: 602.735  Positive charged surface: 492.286  Negative charged surface: 110.45  Volume: 284.25
  Hydrophobic surface: 471.999  Hydrophilic surface: 130.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00751336
CHEMBRIDGE-ZINC03003420