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ANALYTICONDISCOVERY-ZINC05398444

 MMsINC code: MMs00036177
Type: Neutral
Formula: C20H34N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C1CCCCC1)C)C
InChI:   InChI=1/C20H34N4O5/c1-13(2)21-20(28)23-10-11-24(18(26)15-8-6-5-7-9-15)16(12-23)17(25)22-14(3)19(27)29-4/h13-16H,5-12H2,1-4H3,(H,21,28)(H,22,25)/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=95.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.13065  SlogP: 0.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869469  Sterimol/B1: 2.39794  Sterimol/B2: 5.1724  Sterimol/B3: 6.05855
  Sterimol/B4: 7.83122  Sterimol/L: 18.1391 
 
 Surface and Volume Properties
  Accessible surface: 725.381  Positive charged surface: 560.496  Negative charged surface: 164.884  Volume: 400.625
  Hydrophobic surface: 563.421  Hydrophilic surface: 161.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.