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PUBCHEM-ZINC04656955

 MMsINC code: MMs03148137
Type: Neutral
Formula: C20H24Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C\1/CC(CC=C/1C)C(C)=C
InChI:   InChI=1/C20H24Cl2N2O2/c1-13(2)15-7-6-14(3)18(11-15)23-24-20(25)5-4-10-26-19-9-8-16(21)12-17(19)22/h6,8-9,12,15H,1,4-5,7,10-11H2,2-3H3,(H,24,25)/b23-18+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.33 g/mol  logS: -5.65705  SlogP: 5.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213423  Sterimol/B1: 1.97339  Sterimol/B2: 3.11013  Sterimol/B3: 3.96711
  Sterimol/B4: 9.06577  Sterimol/L: 20.4865 
 
 Surface and Volume Properties
  Accessible surface: 707.924  Positive charged surface: 389.052  Negative charged surface: 318.872  Volume: 374.75
  Hydrophobic surface: 602.833  Hydrophilic surface: 105.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.