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IBS-ZINC04937825

 MMsINC code: MMs01908432
Type: Ionized
Formula: C23H26ClN2O3+
SMILES:   Clc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,28H,3-4,14-15H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.925 g/mol  logS: -5.12481  SlogP: 2.9385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220568  Sterimol/B1: 3.84682  Sterimol/B2: 4.89468  Sterimol/B3: 6.36097
  Sterimol/B4: 7.49022  Sterimol/L: 15.9977 
 
 Surface and Volume Properties
  Accessible surface: 688.384  Positive charged surface: 406.052  Negative charged surface: 282.332  Volume: 404.875
  Hydrophobic surface: 529.476  Hydrophilic surface: 158.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01908427
IBS-ZINC04937825