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ASINEX-ZINC00060541

MMsINC code: MMs00066892

Type: Neutral
Formula: C20H19NO2
SMILES:   O1C(=N\C(=C\c2ccc(cc2)C(C)C)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C20H19NO2/c1-13(2)16-10-6-15(7-11-16)12-18-20(22)23-19(21-18)17-8-4-14(3)5-9-17/h4-13H,1-3H3/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -7.03529  SlogP: 4.46292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260625  Sterimol/B1: 2.38175  Sterimol/B2: 3.60008  Sterimol/B3: 3.64286
  Sterimol/B4: 9.12737  Sterimol/L: 16.3421 
 
 Surface and Volume Properties
  Accessible surface: 575.992  Positive charged surface: 330.097  Negative charged surface: 245.895  Volume: 312.125
  Hydrophobic surface: 455.042  Hydrophilic surface: 120.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.