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PUBCHEM-ZINC05051245

 MMsINC code: MMs03194183
Type: Ionized
Formula: C18H24NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H23NO2/c20-17(12-19-16-7-3-4-8-16)13-21-18-10-9-14-5-1-2-6-15(14)11-18/h1-2,5-6,9-11,16-17,19-20H,3-4,7-8,12-13H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -3.80907  SlogP: 2.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243753  Sterimol/B1: 3.26925  Sterimol/B2: 3.66245  Sterimol/B3: 3.92949
  Sterimol/B4: 4.35334  Sterimol/L: 19.3447 
 
 Surface and Volume Properties
  Accessible surface: 581.907  Positive charged surface: 408.148  Negative charged surface: 163.019  Volume: 300.75
  Hydrophobic surface: 523.714  Hydrophilic surface: 58.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03194182
PUBCHEM-ZINC05051245