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CHEMBRIDGE-ZINC04915678

 MMsINC code: MMs00811350
Type: Ionized
Formula: C18H24NO2+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C18H23NO2/c1-14-12-19(13-15(2)21-14)9-10-20-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3/p+1/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -4.13254  SlogP: 1.9107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134064  Sterimol/B1: 2.09294  Sterimol/B2: 3.69487  Sterimol/B3: 5.6401
  Sterimol/B4: 6.8712  Sterimol/L: 16.229 
 
 Surface and Volume Properties
  Accessible surface: 569.334  Positive charged surface: 394.947  Negative charged surface: 163.455  Volume: 305.25
  Hydrophobic surface: 503.992  Hydrophilic surface: 65.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00811349
CHEMBRIDGE-ZINC04915678