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ASINEX-ZINC02586511

 MMsINC code: MMs00275476
Type: Neutral
Formula: C23H23ClN4O
SMILES:   Clc1ccc(NCC2=Cc3c(n(nc3C(C)(C)C)-c3ccccc3)NC2=O)cc1
InChI:   InChI=1/C23H23ClN4O/c1-23(2,3)20-19-13-15(14-25-17-11-9-16(24)10-12-17)22(29)26-21(19)28(27-20)18-7-5-4-6-8-18/h4-13,25H,14H2,1-3H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=109.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.917 g/mol  logS: -5.93374  SlogP: 5.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746986  Sterimol/B1: 2.28629  Sterimol/B2: 2.83211  Sterimol/B3: 5.38978
  Sterimol/B4: 9.35223  Sterimol/L: 19.5491 
 
 Surface and Volume Properties
  Accessible surface: 686.083  Positive charged surface: 357.149  Negative charged surface: 328.933  Volume: 391.625
  Hydrophobic surface: 557.343  Hydrophilic surface: 128.74
 
 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.