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ASINEX-ZINC03894433

 MMsINC code: MMs00292300
Type: Ionized
Formula: C16H18N3O2+
SMILES:   o1cccc1CNC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -3.06882  SlogP: 1.49667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543947  Sterimol/B1: 2.37209  Sterimol/B2: 2.78577  Sterimol/B3: 3.77607
  Sterimol/B4: 7.7039  Sterimol/L: 15.2524 
 
 Surface and Volume Properties
  Accessible surface: 543.897  Positive charged surface: 329.567  Negative charged surface: 210.106  Volume: 280.75
  Hydrophobic surface: 398.928  Hydrophilic surface: 144.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00292299
ASINEX-ZINC03894433