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CHEMDIV-ZINC05004030

 MMsINC code: MMs00977662
Type: Neutral
Formula: C20H21N3O5
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)N1CC(CCC1)C(OCC)=O)cccc2
InChI:   InChI=1/C20H21N3O5/c1-2-27-19(25)13-6-5-9-22(11-13)17(24)12-23-18-14-7-3-4-8-16(14)28-20(26)15(18)10-21-23/h3-4,7-8,10,13H,2,5-6,9,11-12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=84.2308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -4.10123  SlogP: 2.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170444  Sterimol/B1: 2.03221  Sterimol/B2: 5.25419  Sterimol/B3: 5.86081
  Sterimol/B4: 8.94428  Sterimol/L: 15.9478 
 
 Surface and Volume Properties
  Accessible surface: 629.843  Positive charged surface: 416.096  Negative charged surface: 213.747  Volume: 352.5
  Hydrophobic surface: 469.667  Hydrophilic surface: 160.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.