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NCID-ZINC01559622

 MMsINC code: MMs02222332
Type: Neutral
Formula: C21H25Cl2N3O4
SMILES:   Clc1cc(ccc1Cl)-c1n2c(CCC2)c(COC(=O)NCC)c1COC(=O)NCC
InChI:   InChI=1/C21H25Cl2N3O4/c1-3-24-20(27)29-11-14-15(12-30-21(28)25-4-2)19(26-9-5-6-18(14)26)13-7-8-16(22)17(23)10-13/h7-8,10H,3-6,9,11-12H2,1-2H3,(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=21.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.354 g/mol  logS: -5.22475  SlogP: 5.69947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114058  Sterimol/B1: 3.80303  Sterimol/B2: 4.855  Sterimol/B3: 5.19286
  Sterimol/B4: 9.37249  Sterimol/L: 17.7773 
 
 Surface and Volume Properties
  Accessible surface: 769.199  Positive charged surface: 479.151  Negative charged surface: 290.048  Volume: 409.75
  Hydrophobic surface: 589.122  Hydrophilic surface: 180.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.