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CHEMBLOCK-ZINC01998906

 MMsINC code: MMs00529148
Type: Ionized
Formula: C18H24NO2+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C18H23NO2/c1-20-17-7-3-15(4-8-17)11-13-19-14-12-16-5-9-18(21-2)10-6-16/h3-10,19H,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -3.09259  SlogP: 2.05234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552677  Sterimol/B1: 2.12998  Sterimol/B2: 3.57056  Sterimol/B3: 4.53044
  Sterimol/B4: 5.69364  Sterimol/L: 20.5407 
 
 Surface and Volume Properties
  Accessible surface: 608.708  Positive charged surface: 457.539  Negative charged surface: 151.168  Volume: 308.375
  Hydrophobic surface: 556.773  Hydrophilic surface: 51.935
 
 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:


MMs00529147
CHEMBLOCK-ZINC01998906