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CHEMBRIDGE-ZINC02475578

 MMsINC code: MMs00710022
Type: Ionized
Formula: C20H28NO5+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH2+]CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H27NO5/c1-22-16-8-6-14(12-18(16)24-3)10-11-21-13-15-7-9-17(23-2)20(26-5)19(15)25-4/h6-9,12,21H,10-11,13H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.446 g/mol  logS: -3.18226  SlogP: 2.30207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535145  Sterimol/B1: 2.66428  Sterimol/B2: 3.55345  Sterimol/B3: 5.10363
  Sterimol/B4: 6.71035  Sterimol/L: 20.8033 
 
 Surface and Volume Properties
  Accessible surface: 687.631  Positive charged surface: 589.941  Negative charged surface: 97.6898  Volume: 370.75
  Hydrophobic surface: 637.553  Hydrophilic surface: 50.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00710021
CHEMBRIDGE-ZINC02475578