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IBS-ZINC06785989

 MMsINC code: MMs01972130
Type: Tautomer
Formula: C22H24ClN3O3
SMILES:   Clc1cc(ccc1)C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(/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/h5-11,14,19,27H,3-4,12-13H2,1-2H3/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -3.89106  SlogP: 3.594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221473  Sterimol/B1: 2.59535  Sterimol/B2: 5.22983  Sterimol/B3: 5.73983
  Sterimol/B4: 8.97916  Sterimol/L: 15.5728 
 
 Surface and Volume Properties
  Accessible surface: 657.872  Positive charged surface: 402.831  Negative charged surface: 255.041  Volume: 389
  Hydrophobic surface: 482.385  Hydrophilic surface: 175.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01972127
IBS-ZINC06785989