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ASINEX-ZINC04853030

 MMsINC code: MMs00382736
Type: Neutral
Formula: C20H17NO2
SMILES:   O=C1N(C(=O)C2C1C1CCC2C=C1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H17NO2/c22-19-17-13-5-6-14(8-7-13)18(17)20(23)21(19)16-10-9-12-3-1-2-4-15(12)11-16/h1-6,9-11,13-14,17-18H,7-8H2/t13-,14+,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=136.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -4.75487  SlogP: 3.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483643  Sterimol/B1: 3.39646  Sterimol/B2: 3.85847  Sterimol/B3: 3.92087
  Sterimol/B4: 4.58605  Sterimol/L: 15.8513 
 
 Surface and Volume Properties
  Accessible surface: 515.592  Positive charged surface: 295.841  Negative charged surface: 208.68  Volume: 289.125
  Hydrophobic surface: 429.157  Hydrophilic surface: 86.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.