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CHEMBLOCK-ZINC04149493

 MMsINC code: MMs00544033
Type: Ionized
Formula: C23H26ClN2O3+
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CC[NH+](CC)CC)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(24)13-11-17/h5-13,19-20H,3-4,14-15H2,1-2H3/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.925 g/mol  logS: -5.02315  SlogP: 2.3117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149821  Sterimol/B1: 2.1698  Sterimol/B2: 3.20848  Sterimol/B3: 7.27357
  Sterimol/B4: 8.87715  Sterimol/L: 18.6499 
 
 Surface and Volume Properties
  Accessible surface: 704.566  Positive charged surface: 383.508  Negative charged surface: 321.058  Volume: 406
  Hydrophobic surface: 557.564  Hydrophilic surface: 147.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00544028
CHEMBLOCK-ZINC04149493