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ASINEX-ZINC02734460

 MMsINC code: MMs00276991
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C18H23NO3/c1-20-16-11-15(12-17(21-2)18(16)22-3)13-19-10-9-14-7-5-4-6-8-14/h4-8,11-12,19H,9-10,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.0815  SlogP: 2.28487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266851  Sterimol/B1: 2.26407  Sterimol/B2: 2.75417  Sterimol/B3: 3.41529
  Sterimol/B4: 9.49152  Sterimol/L: 18.7411 
 
 Surface and Volume Properties
  Accessible surface: 620.313  Positive charged surface: 486.062  Negative charged surface: 134.251  Volume: 317.75
  Hydrophobic surface: 570.47  Hydrophilic surface: 49.843
 
 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:


MMs00276990
ASINEX-ZINC02734460