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CHEMDIV-ZINC04961734

 MMsINC code: MMs00974576
Type: Neutral
Formula: C21H23N3O5
SMILES:   O1c2c(cc(cc2)C)-c2n(ncc2C1=O)CC(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C21H23N3O5/c1-3-28-20(26)14-5-4-8-23(11-14)18(25)12-24-19-15-9-13(2)6-7-17(15)29-21(27)16(19)10-22-24/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=85.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.57515  SlogP: 2.45922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257076  Sterimol/B1: 2.15135  Sterimol/B2: 3.96034  Sterimol/B3: 6.50905
  Sterimol/B4: 8.15851  Sterimol/L: 15.5973 
 
 Surface and Volume Properties
  Accessible surface: 642.237  Positive charged surface: 425.439  Negative charged surface: 216.798  Volume: 368.25
  Hydrophobic surface: 476.356  Hydrophilic surface: 165.881
 
 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.