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PUBCHEM-ZINC05383589

 MMsINC code: MMs03253617
Type: Neutral
Formula: C20H28Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)NN=C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C20H28Cl2N2O2/c1-20(2,3)14-6-9-16(10-7-14)23-24-19(25)5-4-12-26-18-11-8-15(21)13-17(18)22/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,24,25)/b23-16-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=105.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.362 g/mol  logS: -6.59046  SlogP: 5.8609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285528  Sterimol/B1: 2.06008  Sterimol/B2: 3.53736  Sterimol/B3: 5.19292
  Sterimol/B4: 5.54743  Sterimol/L: 22.7708 
 
 Surface and Volume Properties
  Accessible surface: 698.513  Positive charged surface: 396.851  Negative charged surface: 301.662  Volume: 381.375
  Hydrophobic surface: 582.057  Hydrophilic surface: 116.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.