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IBS-ZINC00294101

 MMsINC code: MMs01734509
Type: Ionized
Formula: C20H26NO3+
SMILES:   O(CC)c1ccccc1C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C20H25NO3/c1-4-24-18-8-6-5-7-16(18)13-21-10-9-15-11-19(22-2)20(23-3)12-17(15)14-21/h5-8,11-12H,4,9-10,13-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.432 g/mol  logS: -3.66206  SlogP: 2.77647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204609  Sterimol/B1: 2.22632  Sterimol/B2: 2.45544  Sterimol/B3: 6.72534
  Sterimol/B4: 8.55598  Sterimol/L: 15.7628 
 
 Surface and Volume Properties
  Accessible surface: 602.303  Positive charged surface: 473.572  Negative charged surface: 128.731  Volume: 341.25
  Hydrophobic surface: 557.359  Hydrophilic surface: 44.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01734508
IBS-ZINC00294101