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CHEMBLOCK-ZINC04593948

 MMsINC code: MMs00560252
Type: Neutral
Formula: C18H28N4O
SMILES:   O(Cc1cc(nc(NC2CC(NC(C2)(C)C)(C)C)c1C#N)C)C
InChI:   InChI=1/C18H28N4O/c1-12-7-13(11-23-6)15(10-19)16(20-12)21-14-8-17(2,3)22-18(4,5)9-14/h7,14,22H,8-9,11H2,1-6H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=54.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -2.64314  SlogP: 3.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104311  Sterimol/B1: 2.16149  Sterimol/B2: 3.10801  Sterimol/B3: 5.63157
  Sterimol/B4: 8.36082  Sterimol/L: 16.7056 
 
 Surface and Volume Properties
  Accessible surface: 601.996  Positive charged surface: 438.952  Negative charged surface: 163.043  Volume: 336
  Hydrophobic surface: 441.272  Hydrophilic surface: 160.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00560253
CHEMBLOCK-ZINC04593948