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ANALYTICONDISCOVERY-ZINC05414444

 MMsINC code: MMs00036960
Type: Neutral
Formula: C22H35N5O5
SMILES:   O1CCN(CC1)C(=O)N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC1CCCNC1=O
InChI:   InChI=1/C22H35N5O5/c28-19-17(7-4-8-23-19)24-20(29)18-15-26(22(31)25-11-13-32-14-12-25)9-10-27(18)21(30)16-5-2-1-3-6-16/h16-18H,1-15H2,(H,23,28)(H,24,29)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=185.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.552 g/mol  logS: -2.65129  SlogP: -0.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786324  Sterimol/B1: 3.28478  Sterimol/B2: 3.63766  Sterimol/B3: 4.01335
  Sterimol/B4: 10.5517  Sterimol/L: 16.6544 
 
 Surface and Volume Properties
  Accessible surface: 682.616  Positive charged surface: 554.589  Negative charged surface: 128.027  Volume: 423.75
  Hydrophobic surface: 551.38  Hydrophilic surface: 131.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.