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IBS-ZINC05016727

 MMsINC code: MMs01911501
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/h5-12,18-19H,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)=71.113 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: 0.119085  Sterimol/B1: 3.33618  Sterimol/B2: 5.01608  Sterimol/B3: 6.25731
  Sterimol/B4: 6.90783  Sterimol/L: 16.8281 
 
 Surface and Volume Properties
  Accessible surface: 697.512  Positive charged surface: 415.364  Negative charged surface: 282.148  Volume: 398.5
  Hydrophobic surface: 529.393  Hydrophilic surface: 168.119
 
 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:


MMs01911496
IBS-ZINC05016727