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KEYORGANICS-ZINC04110204

 MMsINC code: MMs02124691
Type: Neutral
Formula: C20H23ClN4O
SMILES:   Clc1c(ncnc1NCc1conc1-c1ccc(cc1)C(C)(C)C)CC
InChI:   InChI=1/C20H23ClN4O/c1-5-16-17(21)19(24-12-23-16)22-10-14-11-26-25-18(14)13-6-8-15(9-7-13)20(2,3)4/h6-9,11-12H,5,10H2,1-4H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=92.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.884 g/mol  logS: -6.47392  SlogP: 5.52337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939506  Sterimol/B1: 3.07492  Sterimol/B2: 3.28603  Sterimol/B3: 5.89665
  Sterimol/B4: 8.74535  Sterimol/L: 15.5077 
 
 Surface and Volume Properties
  Accessible surface: 632.811  Positive charged surface: 373.744  Negative charged surface: 259.066  Volume: 355.375
  Hydrophobic surface: 465.528  Hydrophilic surface: 167.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.