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ASINEX-ZINC00233531

MMsINC code: MMs00095284

Type: Neutral
Formula: C21H17NO2
SMILES:   O=C1N(CC=C)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C21H17NO2/c1-2-11-22-20(23)18-16-12-7-3-4-8-13(12)17(19(18)21(22)24)15-10-6-5-9-14(15)16/h2-10,16-19H,1,11H2/t16-,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -3.85512  SlogP: 3.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216451  Sterimol/B1: 3.67985  Sterimol/B2: 4.13674  Sterimol/B3: 4.54008
  Sterimol/B4: 6.02879  Sterimol/L: 14.1334 
 
 Surface and Volume Properties
  Accessible surface: 543.565  Positive charged surface: 303.784  Negative charged surface: 239.781  Volume: 303.5
  Hydrophobic surface: 418.071  Hydrophilic surface: 125.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.