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PUBCHEM-ZINC03000550

 MMsINC code: MMs02978041
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CCCC[NH2+]CCOC)c1c(cccc1C)CC=C
InChI:   InChI=1/C17H27NO2/c1-4-8-16-10-7-9-15(2)17(16)20-13-6-5-11-18-12-14-19-3/h4,7,9-10,18H,1,5-6,8,11-14H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.04262  SlogP: 2.09229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500583  Sterimol/B1: 2.30592  Sterimol/B2: 2.34658  Sterimol/B3: 4.75317
  Sterimol/B4: 8.16786  Sterimol/L: 17.3788 
 
 Surface and Volume Properties
  Accessible surface: 616.97  Positive charged surface: 483.548  Negative charged surface: 133.422  Volume: 315.875
  Hydrophobic surface: 535.874  Hydrophilic surface: 81.096
 
 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:


MMs02978040
PUBCHEM-ZINC03000550