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ANALYTICONDISCOVERY-ZINC05439072

 MMsINC code: MMs00038293
Type: Neutral
Formula: C22H30N4O3
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NCC2CCCCC2)C1
InChI:   InChI=1/C22H30N4O3/c1-3-7-16(8-4-1)11-23-19-14-28-22-20(15-29-21(19)22)26-12-17(24-25-26)13-27-18-9-5-2-6-10-18/h2,5-6,9-10,12,16,19-23H,1,3-4,7-8,11,13-15H2/t19-,20-,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=96.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -3.73066  SlogP: 3.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523463  Sterimol/B1: 2.30047  Sterimol/B2: 3.50856  Sterimol/B3: 4.25682
  Sterimol/B4: 9.16293  Sterimol/L: 19.917 
 
 Surface and Volume Properties
  Accessible surface: 711.695  Positive charged surface: 500.345  Negative charged surface: 211.35  Volume: 391.875
  Hydrophobic surface: 605.192  Hydrophilic surface: 106.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00038294
ANALYTICONDISCOVERY-ZINC05439072