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CHEMBRIDGE-ZINC00644203

 MMsINC code: MMs00637646
Type: Ionized
Formula: C21H25ClN3O4+
SMILES:   Clc1cc(C(=O)NCC[NH+]2CCOCC2)c(NC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H24ClN3O4/c1-28-17-5-2-15(3-6-17)20(26)24-19-7-4-16(22)14-18(19)21(27)23-8-9-25-10-12-29-13-11-25/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -4.45065  SlogP: 1.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598956  Sterimol/B1: 2.48211  Sterimol/B2: 3.39286  Sterimol/B3: 3.66308
  Sterimol/B4: 14.4983  Sterimol/L: 15.6588 
 
 Surface and Volume Properties
  Accessible surface: 715.689  Positive charged surface: 489.523  Negative charged surface: 226.167  Volume: 393
  Hydrophobic surface: 602.618  Hydrophilic surface: 113.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00637645
CHEMBRIDGE-ZINC00644203