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ASINEX-ZINC00794074

 MMsINC code: MMs00166057
Type: Neutral
Formula: C22H17N3O3
SMILES:   OC=1c2c(N(Cc3ccccc3)C(=O)C=1C(=O)Nc1ncccc1)cccc2
InChI:   InChI=1/C22H17N3O3/c26-20-16-10-4-5-11-17(16)25(14-15-8-2-1-3-9-15)22(28)19(20)21(27)24-18-12-6-7-13-23-18/h1-13,26H,14H2,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -4.61032  SlogP: 3.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562061  Sterimol/B1: 2.18137  Sterimol/B2: 2.9446  Sterimol/B3: 4.97256
  Sterimol/B4: 9.45889  Sterimol/L: 16.9636 
 
 Surface and Volume Properties
  Accessible surface: 606.268  Positive charged surface: 349.619  Negative charged surface: 256.649  Volume: 346
  Hydrophobic surface: 482.333  Hydrophilic surface: 123.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.