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ASINEX-ZINC00871696

 MMsINC code: MMs00202043
Type: Neutral
Formula: C26H25N3O3
SMILES:   O(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1c(cccc1C)C)c1ccccc1
InChI:   InChI=1/C26H25N3O3/c1-17-9-8-10-18(2)24(17)29-25(30)23(28-26(31)32-20-11-4-3-5-12-20)15-19-16-27-22-14-7-6-13-21(19)22/h3-14,16,23,27H,15H2,1-2H3,(H,28,31)(H,29,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.504 g/mol  logS: -6.0089  SlogP: 5.12311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731454  Sterimol/B1: 2.52394  Sterimol/B2: 3.71969  Sterimol/B3: 4.82913
  Sterimol/B4: 7.30106  Sterimol/L: 18.1282 
 
 Surface and Volume Properties
  Accessible surface: 667.881  Positive charged surface: 401.875  Negative charged surface: 262.858  Volume: 415.125
  Hydrophobic surface: 567.133  Hydrophilic surface: 100.748
 
 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.