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PUBCHEM-ZINC04657682

 MMsINC code: MMs03148456
Type: Ionized
Formula: C20H26NO2+
SMILES:   O(c1ccc(cc1OC)C[NH2+]Cc1ccccc1)C1CCCC1
InChI:   InChI=1/C20H25NO2/c1-22-20-13-17(15-21-14-16-7-3-2-4-8-16)11-12-19(20)23-18-9-5-6-10-18/h2-4,7-8,11-13,18,21H,5-6,9-10,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.433 g/mol  logS: -3.92557  SlogP: 3.813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824217  Sterimol/B1: 2.12779  Sterimol/B2: 2.96968  Sterimol/B3: 5.37955
  Sterimol/B4: 8.83407  Sterimol/L: 17.6617 
 
 Surface and Volume Properties
  Accessible surface: 644.376  Positive charged surface: 479.635  Negative charged surface: 164.741  Volume: 336.25
  Hydrophobic surface: 604.826  Hydrophilic surface: 39.55
 
 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:


MMs03148455
PUBCHEM-ZINC04657682