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PUBCHEM-ZINC06817027

 MMsINC code: MMs03867426
Type: Ionized
Formula: C16H18N3O2+
SMILES:   OC(=O)C1[NH+](CCC1)C(c1cccnc1)c1ncccc1
InChI:   InChI=1/C16H17N3O2/c20-16(21)14-7-4-10-19(14)15(12-5-3-8-17-11-12)13-6-1-2-9-18-13/h1-3,5-6,8-9,11,14-15H,4,7,10H2,(H,20,21)/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -1.1847  SlogP: 0.7934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271429  Sterimol/B1: 3.30104  Sterimol/B2: 4.49873  Sterimol/B3: 4.86655
  Sterimol/B4: 6.96294  Sterimol/L: 12.2657 
 
 Surface and Volume Properties
  Accessible surface: 502.808  Positive charged surface: 351.472  Negative charged surface: 151.337  Volume: 280
  Hydrophobic surface: 405.345  Hydrophilic surface: 97.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03867425
PUBCHEM-ZINC06817027