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ASINEX-ZINC00053439

 MMsINC code: MMs00065863
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(C)c1cc2c(nc(C)c(C[NH+]3CCCCC3)c2O)cc1
InChI:   InChI=1/C17H22N2O2/c1-12-15(11-19-8-4-3-5-9-19)17(20)14-10-13(21-2)6-7-16(14)18-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -2.57645  SlogP: 2.09262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712413  Sterimol/B1: 2.26776  Sterimol/B2: 3.39748  Sterimol/B3: 3.84055
  Sterimol/B4: 7.4831  Sterimol/L: 16.2362 
 
 Surface and Volume Properties
  Accessible surface: 531.12  Positive charged surface: 410.474  Negative charged surface: 115.616  Volume: 296.625
  Hydrophobic surface: 463.785  Hydrophilic surface: 67.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00065862
ASINEX-ZINC00053439