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ASINEX-ZINC00243713

MMsINC code: MMs00097917

Type: Neutral
Formula: C17H23N3
SMILES:   n1n(CC2CCCCC2)c(N)cc1-c1ccc(cc1)C
InChI:   InChI=1/C17H23N3/c1-13-7-9-15(10-8-13)16-11-17(18)20(19-16)12-14-5-3-2-4-6-14/h7-11,14H,2-6,12,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.392 g/mol  logS: -4.79054  SlogP: 4.28742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529632  Sterimol/B1: 3.02867  Sterimol/B2: 3.39919  Sterimol/B3: 3.73372
  Sterimol/B4: 6.77869  Sterimol/L: 16.6067 
 
 Surface and Volume Properties
  Accessible surface: 537.216  Positive charged surface: 368.861  Negative charged surface: 168.354  Volume: 288.25
  Hydrophobic surface: 472.716  Hydrophilic surface: 64.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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: no related molecules available.