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ASINEX-ZINC01337949

 MMsINC code: MMs00239039
Type: Neutral
Formula: C16H23N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N(CC)CC)CC
InChI:   InChI=1/C16H23N3O3/c1-5-18(6-2)15(20)11-19-12-8-9-17(4)13(12)10-14(19)16(21)22-7-3/h8-10H,5-7,11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -1.45768  SlogP: 2.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105297  Sterimol/B1: 2.00752  Sterimol/B2: 2.48659  Sterimol/B3: 4.78765
  Sterimol/B4: 9.43703  Sterimol/L: 13.7445 
 
 Surface and Volume Properties
  Accessible surface: 550.16  Positive charged surface: 389.612  Negative charged surface: 160.548  Volume: 307.625
  Hydrophobic surface: 419.937  Hydrophilic surface: 130.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.