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ENAMINE-ZINC03553090

 MMsINC code: MMs01504774
Type: Tautomer
Formula: C21H26ClN3O3
SMILES:   Clc1cc(NC(=O)COc2ccccc2OCC)c(N2CCN(CC2)C)cc1
InChI:   InChI=1/C21H26ClN3O3/c1-3-27-19-6-4-5-7-20(19)28-15-21(26)23-17-14-16(22)8-9-18(17)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -4.51771  SlogP: 3.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503838  Sterimol/B1: 2.88427  Sterimol/B2: 4.61984  Sterimol/B3: 5.70636
  Sterimol/B4: 7.91396  Sterimol/L: 17.7413 
 
 Surface and Volume Properties
  Accessible surface: 708.697  Positive charged surface: 485.919  Negative charged surface: 222.778  Volume: 383.25
  Hydrophobic surface: 625.64  Hydrophilic surface: 83.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01504773
ENAMINE-ZINC03553090