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ENAMINE-ZINC05577737

 MMsINC code: MMs01624956
Type: Ionized
Formula: C21H26Cl2N3O2+
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)NN1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C21H25Cl2N3O2/c22-18-8-9-20(19(23)15-18)28-14-4-7-21(27)24-26-12-10-25(11-13-26)16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14,16H2,(H,24,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.364 g/mol  logS: -4.72321  SlogP: 2.8507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309834  Sterimol/B1: 2.40609  Sterimol/B2: 3.5083  Sterimol/B3: 4.21119
  Sterimol/B4: 6.14077  Sterimol/L: 24.4866 
 
 Surface and Volume Properties
  Accessible surface: 739.083  Positive charged surface: 446.766  Negative charged surface: 292.318  Volume: 400.625
  Hydrophobic surface: 671.795  Hydrophilic surface: 67.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01624955
ENAMINE-ZINC05577737