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ASINEX-ZINC00001408

 MMsINC code: MMs00059241
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C(=O)c1n(cnc1)C(C)c1ccccc1)CC
InChI:   InChI=1/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.84008  SlogP: 2.7646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19299  Sterimol/B1: 2.86222  Sterimol/B2: 3.67305  Sterimol/B3: 3.88833
  Sterimol/B4: 7.361  Sterimol/L: 12.2854 
 
 Surface and Volume Properties
  Accessible surface: 469.722  Positive charged surface: 303.679  Negative charged surface: 166.043  Volume: 246
  Hydrophobic surface: 369.103  Hydrophilic surface: 100.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.