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ASINEX-ZINC04027532

 MMsINC code: MMs00297338
Type: Neutral
Formula: C26H25N3O2
SMILES:   OC(=O)C(NC1=NC(Cc2c1ccc1c2cccc1)(C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H25N3O2/c1-26(2)14-21-18-8-4-3-7-16(18)11-12-20(21)24(29-26)28-23(25(30)31)13-17-15-27-22-10-6-5-9-19(17)22/h3-12,15,23,27H,13-14H2,1-2H3,(H,28,29)(H,30,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.45706  SlogP: 4.68784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250201  Sterimol/B1: 2.35751  Sterimol/B2: 4.54442  Sterimol/B3: 4.99834
  Sterimol/B4: 8.21929  Sterimol/L: 16.0713 
 
 Surface and Volume Properties
  Accessible surface: 682.352  Positive charged surface: 404.295  Negative charged surface: 266.383  Volume: 406.875
  Hydrophobic surface: 523.635  Hydrophilic surface: 158.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00297339
ASINEX-ZINC04027532