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PUBCHEM-ZINC06089323

 MMsINC code: MMs03535214
Type: Neutral
Formula: C21H30Cl2N4O5
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NCC(=O)NCC(OCC)=O
InChI:   InChI=1/C21H30Cl2N4O5/c1-3-32-20(30)14-24-19(29)13-25-21(31)18(26-15(2)28)12-16-4-6-17(7-5-16)27(10-8-22)11-9-23/h4-7,18H,3,8-14H2,1-2H3,(H,24,29)(H,25,31)(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.4 g/mol  logS: -4.13833  SlogP: 0.81327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172703  Sterimol/B1: 3.26958  Sterimol/B2: 3.27323  Sterimol/B3: 5.51288
  Sterimol/B4: 9.03252  Sterimol/L: 24.974 
 
 Surface and Volume Properties
  Accessible surface: 833.059  Positive charged surface: 499.689  Negative charged surface: 333.371  Volume: 447
  Hydrophobic surface: 479.831  Hydrophilic surface: 353.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.