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ASINEX-ZINC00713858

 MMsINC code: MMs00152219
Type: Neutral
Formula: C26H25N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C26H25N3O3/c1-18-11-13-21(14-12-18)28-25(30)24(15-20-16-27-23-10-6-5-9-22(20)23)29-26(31)32-17-19-7-3-2-4-8-19/h2-14,16,24,27H,15,17H2,1H3,(H,28,30)(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.504 g/mol  logS: -6.19745  SlogP: 5.21889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536672  Sterimol/B1: 3.78012  Sterimol/B2: 3.78977  Sterimol/B3: 3.92426
  Sterimol/B4: 10.3163  Sterimol/L: 19.3531 
 
 Surface and Volume Properties
  Accessible surface: 745.329  Positive charged surface: 438.536  Negative charged surface: 303.841  Volume: 417.75
  Hydrophobic surface: 636.557  Hydrophilic surface: 108.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.