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ANALYTICONDISCOVERY-ZINC03839323

 MMsINC code: MMs00026512
Type: Neutral
Formula: C20H30N4O5
SMILES:   O=C1N2C(CC(NC(=O)COC)C2)C(=O)NC2C1N(CC2)C(=O)C1CCCCC1
InChI:   InChI=1/C20H30N4O5/c1-29-11-16(25)21-13-9-15-18(26)22-14-7-8-23(17(14)20(28)24(15)10-13)19(27)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,25)(H,22,26)/t13-,14-,15+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=175.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.483 g/mol  logS: -2.91606  SlogP: -0.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359711  Sterimol/B1: 2.36068  Sterimol/B2: 3.10621  Sterimol/B3: 3.56332
  Sterimol/B4: 9.29936  Sterimol/L: 19.4577 
 
 Surface and Volume Properties
  Accessible surface: 676.503  Positive charged surface: 541.844  Negative charged surface: 134.659  Volume: 380.125
  Hydrophobic surface: 528.478  Hydrophilic surface: 148.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.