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IBS-ZINC04608037

MMsINC code: MMs01887299

Type: Neutral
Formula: C22H26N4O3
SMILES:   O1CCN(CC1)CCn1c2c(nc1\N=C\c1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C22H26N4O3/c1-27-20-8-7-17(15-21(20)28-2)16-23-22-24-18-5-3-4-6-19(18)26(22)10-9-25-11-13-29-14-12-25/h3-8,15-16H,9-14H2,1-2H3/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.5152  SlogP: 3.4027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419967  Sterimol/B1: 2.6422  Sterimol/B2: 3.70195  Sterimol/B3: 3.98871
  Sterimol/B4: 10.4449  Sterimol/L: 16.2326 
 
 Surface and Volume Properties
  Accessible surface: 700.958  Positive charged surface: 540.72  Negative charged surface: 160.237  Volume: 386.625
  Hydrophobic surface: 620.784  Hydrophilic surface: 80.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01887300
IBS-ZINC04608037