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ASINEX-ZINC00838314

 MMsINC code: MMs00187329
Type: Neutral
Formula: C26H21N3O2
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cc1c(c2)cccc1
InChI:   InChI=1/C26H21N3O2/c1-31-22-11-9-17(10-12-22)13-25(30)27-21-8-4-7-20(14-21)26-28-23-15-18-5-2-3-6-19(18)16-24(23)29-26/h2-12,14-16H,13H2,1H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -8.44996  SlogP: 5.57287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434523  Sterimol/B1: 2.31801  Sterimol/B2: 2.55594  Sterimol/B3: 5.41175
  Sterimol/B4: 11.6104  Sterimol/L: 18.6168 
 
 Surface and Volume Properties
  Accessible surface: 716.225  Positive charged surface: 438.742  Negative charged surface: 266.574  Volume: 397
  Hydrophobic surface: 634.092  Hydrophilic surface: 82.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.