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PUBCHEM-ZINC06026891

 MMsINC code: MMs03501808
Type: Ionized
Formula: C20H27N2O2+
SMILES:   O(CC)c1cc2c(cc1OCC)CC[NH2+]C2c1ncc(cc1)CC
InChI:   InChI=1/C20H26N2O2/c1-4-14-7-8-17(22-13-14)20-16-12-19(24-6-3)18(23-5-2)11-15(16)9-10-21-20/h7-8,11-13,20-21H,4-6,9-10H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.448 g/mol  logS: -3.37841  SlogP: 2.74574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108585  Sterimol/B1: 3.08019  Sterimol/B2: 4.82301  Sterimol/B3: 5.92324
  Sterimol/B4: 7.03947  Sterimol/L: 17.5207 
 
 Surface and Volume Properties
  Accessible surface: 648.039  Positive charged surface: 506.735  Negative charged surface: 141.304  Volume: 346.125
  Hydrophobic surface: 535.249  Hydrophilic surface: 112.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03501807
PUBCHEM-ZINC06026891