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ASINEX-ZINC02462369

 MMsINC code: MMs00271900
Type: Ionized
Formula: C19H26NO4+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]Cc1cc(OC)cc(OC)c1
InChI:   InChI=1/C19H25NO4/c1-21-16-9-15(10-17(12-16)22-2)13-20-8-7-14-5-6-18(23-3)19(11-14)24-4/h5-6,9-12,20H,7-8,13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -3.13188  SlogP: 2.29347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222102  Sterimol/B1: 2.91482  Sterimol/B2: 3.41993  Sterimol/B3: 3.49997
  Sterimol/B4: 7.02373  Sterimol/L: 19.578 
 
 Surface and Volume Properties
  Accessible surface: 669.066  Positive charged surface: 555.214  Negative charged surface: 113.852  Volume: 343.375
  Hydrophobic surface: 604.914  Hydrophilic surface: 64.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00271899
ASINEX-ZINC02462369