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IBS-ZINC06785989

 MMsINC code: MMs01972131
Type: Ionized
Formula: C22H25ClN3O3+
SMILES:   Clc1cc(ccc1)C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C22H24ClN3O3/c1-3-25(4-2)12-13-26-19(16-6-5-7-17(23)14-16)18(21(28)22(26)29)20(27)15-8-10-24-11-9-15/h5-11,14,18-19H,3-4,12-13H2,1-2H3/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.913 g/mol  logS: -3.76501  SlogP: 1.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161856  Sterimol/B1: 2.23081  Sterimol/B2: 3.30257  Sterimol/B3: 7.22002
  Sterimol/B4: 8.42736  Sterimol/L: 16.9947 
 
 Surface and Volume Properties
  Accessible surface: 698.277  Positive charged surface: 416.072  Negative charged surface: 282.205  Volume: 398.25
  Hydrophobic surface: 531.252  Hydrophilic surface: 167.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01972127
IBS-ZINC06785989