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IBS-ZINC05016727

 MMsINC code: MMs01911500
Type: Ionized
Formula: C22H25ClN3O3+
SMILES:   Clc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1ccncc1
InChI:   InChI=1/C22H24ClN3O3/c1-3-25(4-2)13-14-26-19(15-5-7-17(23)8-6-15)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,19,28H,3-4,13-14H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2023 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: 0.10798  Sterimol/B1: 2.94569  Sterimol/B2: 4.98387  Sterimol/B3: 6.68279
  Sterimol/B4: 7.82865  Sterimol/L: 16.9579 
 
 Surface and Volume Properties
  Accessible surface: 694.995  Positive charged surface: 443.845  Negative charged surface: 251.15  Volume: 399
  Hydrophobic surface: 533.829  Hydrophilic surface: 161.166
 
 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:


MMs01911496
IBS-ZINC05016727