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PUBCHEM-ZINC05661893

 MMsINC code: MMs03339229
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CCCc1ccccc1
InChI:   InChI=1/C19H25NO2/c1-21-18-11-10-17(15-19(18)22-2)12-14-20-13-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,20H,6,9,12-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.29436  SlogP: 2.44244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271012  Sterimol/B1: 2.40003  Sterimol/B2: 2.7201  Sterimol/B3: 4.06113
  Sterimol/B4: 7.09218  Sterimol/L: 20.8362 
 
 Surface and Volume Properties
  Accessible surface: 640.592  Positive charged surface: 488.324  Negative charged surface: 152.268  Volume: 328
  Hydrophobic surface: 593.205  Hydrophilic surface: 47.387
 
 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:


MMs03339228
PUBCHEM-ZINC05661893