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MAYBRIDGE-ZINC04299546

 MMsINC code: MMs02163324
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1ccc(NC(=O)Nc2ccc(OCC(O)CN3CCCCC3)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)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -4.48622  SlogP: 4.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262134  Sterimol/B1: 2.94318  Sterimol/B2: 4.2621  Sterimol/B3: 4.382
  Sterimol/B4: 4.50659  Sterimol/L: 24.0051 
 
 Surface and Volume Properties
  Accessible surface: 716.853  Positive charged surface: 459.094  Negative charged surface: 257.76  Volume: 380.25
  Hydrophobic surface: 606.697  Hydrophilic surface: 110.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02163325
MAYBRIDGE-ZINC04299546