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ASINEX-ZINC04160179

 MMsINC code: MMs00311817
Type: Neutral
Formula: C16H22N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C16H22N2O2/c1-4-12-5-7-14(8-6-12)18-10-13(9-15(18)19)16(20)17-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,17,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -3.08435  SlogP: 2.12647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915318  Sterimol/B1: 2.30708  Sterimol/B2: 3.25031  Sterimol/B3: 4.22137
  Sterimol/B4: 6.79791  Sterimol/L: 16.0665 
 
 Surface and Volume Properties
  Accessible surface: 541.581  Positive charged surface: 361.618  Negative charged surface: 179.962  Volume: 285.875
  Hydrophobic surface: 410.719  Hydrophilic surface: 130.862
 
 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.