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ENAMINE-ZINC06313460

 MMsINC code: MMs01660993
Type: Neutral
Formula: C20H21ClN4O
SMILES:   Clc1ccccc1NC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)14-9-5-4-6-10-14)23-19(26)22-16-12-8-7-11-15(16)21/h4-13H,1-3H3,(H2,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.868 g/mol  logS: -5.37021  SlogP: 5.4672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554847  Sterimol/B1: 2.215  Sterimol/B2: 2.83147  Sterimol/B3: 4.91652
  Sterimol/B4: 10.7261  Sterimol/L: 15.1632 
 
 Surface and Volume Properties
  Accessible surface: 644.076  Positive charged surface: 343.258  Negative charged surface: 300.817  Volume: 352
  Hydrophobic surface: 547.626  Hydrophilic surface: 96.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.