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MAYBRIDGE-ZINC04299547

 MMsINC code: MMs02163327
Type: Ionized
Formula: C21H27ClN3O3+
SMILES:   Clc1ccc(NC(=O)Nc2ccc(OCC(O)C[NH+]3CCCCC3)cc2)cc1
InChI:   InChI=1/C21H26ClN3O3/c22-16-4-6-17(7-5-16)23-21(27)24-18-8-10-20(11-9-18)28-15-19(26)14-25-12-2-1-3-13-25/h4-11,19,26H,1-3,12-15H2,(H2,23,24,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -4.46183  SlogP: 2.7925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122396  Sterimol/B1: 3.28281  Sterimol/B2: 3.34388  Sterimol/B3: 3.57261
  Sterimol/B4: 4.87013  Sterimol/L: 25.2352 
 
 Surface and Volume Properties
  Accessible surface: 716.13  Positive charged surface: 464.765  Negative charged surface: 251.365  Volume: 391
  Hydrophobic surface: 606.884  Hydrophilic surface: 109.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02163326
MAYBRIDGE-ZINC04299547