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ASINEX-ZINC05000617

 MMsINC code: MMs00429729
Type: Neutral
Formula: C13H18N2O2
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(C)C)C
InChI:   InChI=1/C13H18N2O2/c1-9(2)8-15-10-5-6-14(3)11(10)7-12(15)13(16)17-4/h5-7,9H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.14022  SlogP: 3.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081764  Sterimol/B1: 2.39381  Sterimol/B2: 4.30541  Sterimol/B3: 4.37201
  Sterimol/B4: 5.42708  Sterimol/L: 12.7411 
 
 Surface and Volume Properties
  Accessible surface: 460.395  Positive charged surface: 330.268  Negative charged surface: 130.127  Volume: 240.375
  Hydrophobic surface: 367.364  Hydrophilic surface: 93.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.