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ASINEX-ZINC02863630

 MMsINC code: MMs00279698
Type: Ionized
Formula: C17H24N3O2+
SMILES:   o1nc(cc1-c1ccccc1)C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C17H23N3O2/c1-3-20(4-2)12-8-11-18-17(21)15-13-16(22-19-15)14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.45515  SlogP: 1.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408996  Sterimol/B1: 2.47726  Sterimol/B2: 2.67688  Sterimol/B3: 4.94903
  Sterimol/B4: 6.51321  Sterimol/L: 19.6154 
 
 Surface and Volume Properties
  Accessible surface: 612.956  Positive charged surface: 406.207  Negative charged surface: 206.749  Volume: 313.875
  Hydrophobic surface: 474.979  Hydrophilic surface: 137.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00279697
ASINEX-ZINC02863630