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IBS-ZINC05026577

 MMsINC code: MMs01914632
Type: Neutral
Formula: C20H26ClN5O3
SMILES:   Clc1cc(ccc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCCOC(C)C
InChI:   InChI=1/C20H26ClN5O3/c1-13(2)29-10-6-9-22-19-23-17-16(24(19)3)18(27)26(20(28)25(17)4)12-14-7-5-8-15(21)11-14/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.95796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.913 g/mol  logS: -4.58755  SlogP: 4.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05612  Sterimol/B1: 3.01954  Sterimol/B2: 4.63337  Sterimol/B3: 5.2854
  Sterimol/B4: 5.67055  Sterimol/L: 20.645 
 
 Surface and Volume Properties
  Accessible surface: 727.293  Positive charged surface: 507.223  Negative charged surface: 220.07  Volume: 392.875
  Hydrophobic surface: 577.79  Hydrophilic surface: 149.503
 
 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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Ions/Tautomers related molecules: no related molecules available.