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ASINEX-ZINC03158967

 MMsINC code: MMs00287332
Type: Neutral
Formula: C12H22N2O3
SMILES:   OC(=O)C1(CCC(C(=O)NN(C)C)C1(C)C)C
InChI:   InChI=1/C12H22N2O3/c1-11(2)8(9(15)13-14(4)5)6-7-12(11,3)10(16)17/h8H,6-7H2,1-5H3,(H,13,15)(H,16,17)/t8-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.03114  SlogP: 1.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172122  Sterimol/B1: 2.36027  Sterimol/B2: 2.4766  Sterimol/B3: 4.76768
  Sterimol/B4: 5.90953  Sterimol/L: 12.5137 
 
 Surface and Volume Properties
  Accessible surface: 448.002  Positive charged surface: 336.156  Negative charged surface: 111.846  Volume: 242.75
  Hydrophobic surface: 303.745  Hydrophilic surface: 144.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00287333
ASINEX-ZINC03158967