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ASINEX-ZINC00839394

 MMsINC code: MMs00187474
Type: Neutral
Formula: C29H23N3O3
SMILES:   O(C(C(=O)Nc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(=O)c1ccccc1)C)c1ccc
cc1
InChI:   InChI=1/C29H23N3O3/c1-19(35-24-10-6-3-7-11-24)29(34)30-23-15-12-21(13-16-23)28-31-25-17-14-22(18-26(25)32-28)27(33)20-8-4-2-5-9-20/h2-19H,1H3,(H,30,34)(H,31,32)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.521 g/mol  logS: -8.93707  SlogP: 5.8669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013777  Sterimol/B1: 2.60582  Sterimol/B2: 3.94085  Sterimol/B3: 3.99967
  Sterimol/B4: 7.79716  Sterimol/L: 24.0109 
 
 Surface and Volume Properties
  Accessible surface: 794.542  Positive charged surface: 432.476  Negative charged surface: 362.066  Volume: 442
  Hydrophobic surface: 662.323  Hydrophilic surface: 132.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.