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ENAMINE-ZINC03247052

 MMsINC code: MMs01328410
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(C(C)C)c1ccccc1OCC[NH+]1CCC(CC1)C
InChI:   InChI=1/C17H27NO2/c1-14(2)20-17-7-5-4-6-16(17)19-13-12-18-10-8-15(3)9-11-18/h4-7,14-15H,8-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.28293  SlogP: 2.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363322  Sterimol/B1: 2.6422  Sterimol/B2: 4.71284  Sterimol/B3: 5.9923
  Sterimol/B4: 6.1864  Sterimol/L: 13.038 
 
 Surface and Volume Properties
  Accessible surface: 508.341  Positive charged surface: 380.99  Negative charged surface: 127.351  Volume: 309.125
  Hydrophobic surface: 433.085  Hydrophilic surface: 75.256
 
 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:


MMs01328409
ENAMINE-ZINC03247052