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CHEMBRIDGE-ZINC03003261

 MMsINC code: MMs00751177
Type: Ionized
Formula: C16H28NO2+
SMILES:   O(CC[NH2+]CCOC)c1c(cccc1C)C(C)(C)C
InChI:   InChI=1/C16H27NO2/c1-13-7-6-8-14(16(2,3)4)15(13)19-12-10-17-9-11-18-5/h6-8,17H,9-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.405 g/mol  logS: -3.18705  SlogP: 1.88112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107664  Sterimol/B1: 2.39199  Sterimol/B2: 3.58468  Sterimol/B3: 4.09236
  Sterimol/B4: 7.79499  Sterimol/L: 14.6383 
 
 Surface and Volume Properties
  Accessible surface: 546.844  Positive charged surface: 436.873  Negative charged surface: 109.971  Volume: 300.625
  Hydrophobic surface: 480.296  Hydrophilic surface: 66.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00751176
CHEMBRIDGE-ZINC03003261