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NCID-ZINC01562391

 MMsINC code: MMs02224371
Type: Neutral
Formula: C22H40N6
SMILES:   n1c(NC(CC(C)(C)C)(C)C)c2c(nc1NC(CC(C)(C)C)(C)C)n(nc2)C
InChI:   InChI=1/C22H40N6/c1-19(2,3)13-21(7,8)26-16-15-12-23-28(11)17(15)25-18(24-16)27-22(9,10)14-20(4,5)6/h12H,13-14H2,1-11H3,(H2,24,25,26,27)

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Potential Energy
Epot(MMFF94)=279.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.604 g/mol  logS: -7.19301  SlogP: 5.9759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112414  Sterimol/B1: 3.43522  Sterimol/B2: 4.87925  Sterimol/B3: 5.81347
  Sterimol/B4: 7.11144  Sterimol/L: 15.7534 
 
 Surface and Volume Properties
  Accessible surface: 658.876  Positive charged surface: 489.586  Negative charged surface: 163.792  Volume: 414.625
  Hydrophobic surface: 487.208  Hydrophilic surface: 171.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.