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IBS-ZINC04040513

 MMsINC code: MMs01876790
Type: Ionized
Formula: C19H26NO+
SMILES:   O(C(C)C)c1ccc(cc1)C(CC[NH3+])c1ccc(cc1)C
InChI:   InChI=1/C19H25NO/c1-14(2)21-18-10-8-17(9-11-18)19(12-13-20)16-6-4-15(3)5-7-16/h4-11,14,19H,12-13,20H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.10983  SlogP: 3.54612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101292  Sterimol/B1: 2.33529  Sterimol/B2: 3.83653  Sterimol/B3: 3.91997
  Sterimol/B4: 10.2843  Sterimol/L: 15.4737 
 
 Surface and Volume Properties
  Accessible surface: 596.247  Positive charged surface: 428.337  Negative charged surface: 167.91  Volume: 318.375
  Hydrophobic surface: 476.315  Hydrophilic surface: 119.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01876789
IBS-ZINC04040513