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ASINEX-ZINC00276738

MMsINC code: MMs00106238

Type: Neutral
Formula: C12H14N2O2
SMILES:   O=C1N(CC(C1)c1ccccc1)CC(=O)N
InChI:   InChI=1/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.67037  SlogP: 0.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1077  Sterimol/B1: 2.39445  Sterimol/B2: 3.5055  Sterimol/B3: 3.90307
  Sterimol/B4: 4.81249  Sterimol/L: 14.0571 
 
 Surface and Volume Properties
  Accessible surface: 435.625  Positive charged surface: 274.24  Negative charged surface: 161.386  Volume: 210.75
  Hydrophobic surface: 287.087  Hydrophilic surface: 148.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.