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PUBCHEM-ZINC03686933

 MMsINC code: MMs03041723
Type: Ionized
Formula: C20H25N2O2+
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C20H24N2O2/c1-23-15-7-5-6-14(12-15)20-17(8-3-4-11-21)18-13-16(24-2)9-10-19(18)22-20/h5-7,9-10,12-13,22H,3-4,8,11,21H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -4.27626  SlogP: 3.41667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094412  Sterimol/B1: 2.4992  Sterimol/B2: 2.64818  Sterimol/B3: 5.94521
  Sterimol/B4: 9.52474  Sterimol/L: 16.8496 
 
 Surface and Volume Properties
  Accessible surface: 640.278  Positive charged surface: 503.496  Negative charged surface: 131.918  Volume: 341
  Hydrophobic surface: 519.197  Hydrophilic surface: 121.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03041722
PUBCHEM-ZINC03686933