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PUBCHEM-ZINC05419449

 MMsINC code: MMs03263269
Type: Ionized
Formula: C22H27Cl2N2O2+
SMILES:   Clc1cc(Cl)cc(C([NH+]2CCCCC2)C(=O)Nc2c(cccc2C)C)c1OC
InChI:   InChI=1/C22H26Cl2N2O2/c1-14-8-7-9-15(2)19(14)25-22(27)20(26-10-5-4-6-11-26)17-12-16(23)13-18(24)21(17)28-3/h7-9,12-13,20H,4-6,10-11H2,1-3H3,(H,25,27)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.376 g/mol  logS: -5.82242  SlogP: 4.46294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176514  Sterimol/B1: 2.45676  Sterimol/B2: 5.32615  Sterimol/B3: 5.62317
  Sterimol/B4: 10.4654  Sterimol/L: 15.0854 
 
 Surface and Volume Properties
  Accessible surface: 654.13  Positive charged surface: 385.525  Negative charged surface: 268.604  Volume: 404.125
  Hydrophobic surface: 627.148  Hydrophilic surface: 26.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03263268
PUBCHEM-ZINC05419449