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ASINEX-ZINC04395411

 MMsINC code: MMs00332668
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1ccccc1C([NH+]1CCCC1)C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25ClN2O/c26-22-16-8-7-15-21(22)24(28-17-9-10-18-28)25(29)27-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23-24H,9-10,17-18H2,(H,27,29)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.949 g/mol  logS: -6.22698  SlogP: 4.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23354  Sterimol/B1: 3.00929  Sterimol/B2: 3.05439  Sterimol/B3: 7.0846
  Sterimol/B4: 9.32155  Sterimol/L: 14.4982 
 
 Surface and Volume Properties
  Accessible surface: 677.419  Positive charged surface: 403.546  Negative charged surface: 273.872  Volume: 410.625
  Hydrophobic surface: 640.599  Hydrophilic surface: 36.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00332667
ASINEX-ZINC04395411