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PHARMEK-ZINC04041789

 MMsINC code: MMs02624280
Type: Ionized
Formula: C22H25ClN3O3+
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CC[NH+](CC)CC)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C22H24ClN3O3/c1-3-25(4-2)13-14-26-19(15-9-11-24-12-10-15)18(21(28)22(26)29)20(27)16-5-7-17(23)8-6-16/h5-12,18-19H,3-4,13-14H2,1-2H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.857 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: 0.110335  Sterimol/B1: 2.55883  Sterimol/B2: 4.04478  Sterimol/B3: 4.71827
  Sterimol/B4: 8.02586  Sterimol/L: 17.7452 
 
 Surface and Volume Properties
  Accessible surface: 652.168  Positive charged surface: 394.853  Negative charged surface: 257.316  Volume: 397.5
  Hydrophobic surface: 482.882  Hydrophilic surface: 169.286
 
 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:


MMs02624279
PHARMEK-ZINC04041789