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IBS-ZINC01852714

 MMsINC code: MMs01778919
Type: Neutral
Formula: C23H23N3O6
SMILES:   O1C2=C(C(C(C#N)=C1N)c1cc(OC)c3OCOc3c1)C(=O)N(CC1OCCC1)C(=C2)
C
InChI:   InChI=1/C23H23N3O6/c1-12-6-16-20(23(27)26(12)10-14-4-3-5-29-14)19(15(9-24)22(25)32-16)13-7-17(28-2)21-18(8-13)30-11-31-21/h6-8,14,19H,3-5,10-11,25H2,1-2H3/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.452 g/mol  logS: -4.56564  SlogP: 2.41068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216437  Sterimol/B1: 2.36746  Sterimol/B2: 4.8851  Sterimol/B3: 5.57663
  Sterimol/B4: 10.603  Sterimol/L: 14.1568 
 
 Surface and Volume Properties
  Accessible surface: 665.59  Positive charged surface: 477.113  Negative charged surface: 188.478  Volume: 392.625
  Hydrophobic surface: 462.991  Hydrophilic surface: 202.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.