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CHEMBRIDGE-ZINC02884514

 MMsINC code: MMs00735198
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(C(C)C)c1ccc(cc1OC)C[NH2+]C1CCCCC1
InChI:   InChI=1/C17H27NO2/c1-13(2)20-16-10-9-14(11-17(16)19-3)12-18-15-7-5-4-6-8-15/h9-11,13,15,18H,4-8,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.32731  SlogP: 3.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630516  Sterimol/B1: 2.34665  Sterimol/B2: 2.5577  Sterimol/B3: 4.54181
  Sterimol/B4: 7.57812  Sterimol/L: 17.1248 
 
 Surface and Volume Properties
  Accessible surface: 586.218  Positive charged surface: 475.163  Negative charged surface: 111.056  Volume: 308.125
  Hydrophobic surface: 517.312  Hydrophilic surface: 68.906
 
 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:


MMs00735197
CHEMBRIDGE-ZINC02884514