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ASINEX-ZINC04983680

 MMsINC code: MMs00421963
Type: Neutral
Formula: C18H21N3O3
SMILES:   OC(CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1n(ccc1)C)C
InChI:   InChI=1/C18H21N3O3/c1-13(22)12-19-18(24)16(11-15-9-6-10-21(15)2)20-17(23)14-7-4-3-5-8-14/h3-11,13,22H,12H2,1-2H3,(H,19,24)(H,20,23)/b16-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -2.65767  SlogP: 1.6522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471374  Sterimol/B1: 2.1293  Sterimol/B2: 3.02545  Sterimol/B3: 4.02936
  Sterimol/B4: 11.0341  Sterimol/L: 15.8305 
 
 Surface and Volume Properties
  Accessible surface: 600.203  Positive charged surface: 373.049  Negative charged surface: 227.154  Volume: 319.125
  Hydrophobic surface: 457.973  Hydrophilic surface: 142.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.