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ASINEX-ZINC04217794

MMsINC code: MMs00318730

Type: Neutral
Formula: C17H25N3O2
SMILES:   O1CCCC1CNC(=O)c1ccc(nc1)N1CCC(CC1)C
InChI:   InChI=1/C17H25N3O2/c1-13-6-8-20(9-7-13)16-5-4-14(11-18-16)17(21)19-12-15-3-2-10-22-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3,(H,19,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.47593  SlogP: 2.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216541  Sterimol/B1: 2.95224  Sterimol/B2: 3.12457  Sterimol/B3: 3.21019
  Sterimol/B4: 5.96116  Sterimol/L: 18.9686 
 
 Surface and Volume Properties
  Accessible surface: 586.432  Positive charged surface: 464.593  Negative charged surface: 121.839  Volume: 308.375
  Hydrophobic surface: 491.354  Hydrophilic surface: 95.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.