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ASINEX-ZINC00170069

MMsINC code: MMs00083746

Type: Neutral
Formula: C17H20N3+
SMILES:   [nH+]1c2cc(NCc3ccc(cc3)C)ccc2n(C)c1C
InChI:   InChI=1/C17H19N3/c1-12-4-6-14(7-5-12)11-18-15-8-9-17-16(10-15)19-13(2)20(17)3/h4-10,18H,11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -3.70477  SlogP: 3.84694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355134  Sterimol/B1: 3.39248  Sterimol/B2: 3.63534  Sterimol/B3: 3.65346
  Sterimol/B4: 5.05825  Sterimol/L: 17.6875 
 
 Surface and Volume Properties
  Accessible surface: 557.961  Positive charged surface: 387.469  Negative charged surface: 170.492  Volume: 285.5
  Hydrophobic surface: 470.984  Hydrophilic surface: 86.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00083747
ASINEX-ZINC00170069