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ASINEX-ZINC00263222

 MMsINC code: MMs00102327
Type: Ionized
Formula: C17H22NO3+
SMILES:   O(C)c1cc(cc(OC)c1)C[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO3/c1-19-15-6-4-13(5-7-15)11-18-12-14-8-16(20-2)10-17(9-14)21-3/h4-10,18H,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -3.02003  SlogP: 2.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108492  Sterimol/B1: 2.15216  Sterimol/B2: 4.597  Sterimol/B3: 5.54669
  Sterimol/B4: 6.11555  Sterimol/L: 16.9611 
 
 Surface and Volume Properties
  Accessible surface: 591.869  Positive charged surface: 467.848  Negative charged surface: 124.021  Volume: 304.625
  Hydrophobic surface: 534.926  Hydrophilic surface: 56.943
 
 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:


MMs00102326
ASINEX-ZINC00263222