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ASINEX-ZINC00899302

MMsINC code: MMs00212058

Type: Neutral
Formula: C24H19N3O2
SMILES:   O=C(N\C(=C/c1c2c([nH]c1)cccc2)\C(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H19N3O2/c28-23(17-9-3-1-4-10-17)27-22(24(29)26-19-11-5-2-6-12-19)15-18-16-25-21-14-8-7-13-20(18)21/h1-16,25H,(H,26,29)(H,27,28)/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -6.15661  SlogP: 4.5775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275719  Sterimol/B1: 2.92346  Sterimol/B2: 3.47809  Sterimol/B3: 4.3486
  Sterimol/B4: 9.86541  Sterimol/L: 17.5654 
 
 Surface and Volume Properties
  Accessible surface: 648.63  Positive charged surface: 338.75  Negative charged surface: 303.967  Volume: 368.5
  Hydrophobic surface: 561.051  Hydrophilic surface: 87.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.