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ASINEX-ZINC04714006

 MMsINC code: MMs00363572
Type: Ionized
Formula: C21H22Cl2N3O2+
SMILES:   Clc1cc(N2C(=O)C(N3CC[NH+](CC3)Cc3ccccc3)CC2=O)cc(Cl)c1
InChI:   InChI=1/C21H21Cl2N3O2/c22-16-10-17(23)12-18(11-16)26-20(27)13-19(21(26)28)25-8-6-24(7-9-25)14-15-4-2-1-3-5-15/h1-5,10-12,19H,6-9,13-14H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.332 g/mol  logS: -5.05576  SlogP: 2.2924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13986  Sterimol/B1: 2.50019  Sterimol/B2: 3.88457  Sterimol/B3: 5.64268
  Sterimol/B4: 8.0134  Sterimol/L: 15.4341 
 
 Surface and Volume Properties
  Accessible surface: 668.067  Positive charged surface: 356.214  Negative charged surface: 311.853  Volume: 383
  Hydrophobic surface: 588.579  Hydrophilic surface: 79.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00363571
ASINEX-ZINC04714006