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IBS-ZINC06785989

 MMsINC code: MMs01972132
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/h5-11,14,19,28H,3-4,12-13H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.913 g/mol  logS: -3.86667  SlogP: 2.3335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225024  Sterimol/B1: 3.36577  Sterimol/B2: 4.31064  Sterimol/B3: 7.01354
  Sterimol/B4: 7.74045  Sterimol/L: 16.1329 
 
 Surface and Volume Properties
  Accessible surface: 681.318  Positive charged surface: 428.43  Negative charged surface: 252.888  Volume: 398.75
  Hydrophobic surface: 505.435  Hydrophilic surface: 175.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01972127
IBS-ZINC06785989