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ASINEX-ZINC02095086

 MMsINC code: MMs00263733
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.883 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: 0.188164  Sterimol/B1: 2.04391  Sterimol/B2: 4.15383  Sterimol/B3: 6.88138
  Sterimol/B4: 8.06876  Sterimol/L: 14.9352 
 
 Surface and Volume Properties
  Accessible surface: 654.291  Positive charged surface: 385.004  Negative charged surface: 258.161  Volume: 405.25
  Hydrophobic surface: 487.283  Hydrophilic surface: 167.008
 
 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


MMs00263734
ASINEX-ZINC02095086