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ASINEX-ZINC00714600

 MMsINC code: MMs00152331
Type: Tautomer
Formula: C26H28N2O3
SMILES:   O=C1C2C(=NC(=C)C(C(OCc3ccccc3)=O)C2c2ccc(N(C)C)cc2)CCC1
InChI:   InChI=1/C26H28N2O3/c1-17-23(26(30)31-16-18-8-5-4-6-9-18)24(19-12-14-20(15-13-19)28(2)3)25-21(27-17)10-7-11-22(25)29/h4-6,8-9,12-15,23-25H,1,7,10-11,16H2,2-3H3/t23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.49345  SlogP: 4.7997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145983  Sterimol/B1: 2.5539  Sterimol/B2: 5.01986  Sterimol/B3: 5.99429
  Sterimol/B4: 8.31969  Sterimol/L: 16.7402 
 
 Surface and Volume Properties
  Accessible surface: 688.796  Positive charged surface: 500.253  Negative charged surface: 188.543  Volume: 412.125
  Hydrophobic surface: 613.54  Hydrophilic surface: 75.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00152329
ASINEX-ZINC00714600