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CHEMBLOCK-ZINC02221425

 MMsINC code: MMs00530664
Type: Neutral
Formula: C20H19N5O2
SMILES:   O(C(=O)C=1C(n2nc(nc2NC=1c1ccccc1)C)c1cccnc1)CC
InChI:   InChI=1/C20H19N5O2/c1-3-27-19(26)16-17(14-8-5-4-6-9-14)23-20-22-13(2)24-25(20)18(16)15-10-7-11-21-12-15/h4-12,18H,3H2,1-2H3,(H,22,23,24)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -4.01072  SlogP: 3.06632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209331  Sterimol/B1: 2.1438  Sterimol/B2: 2.36628  Sterimol/B3: 6.35875
  Sterimol/B4: 9.6097  Sterimol/L: 14.419 
 
 Surface and Volume Properties
  Accessible surface: 609.685  Positive charged surface: 413.63  Negative charged surface: 196.056  Volume: 340.5
  Hydrophobic surface: 487.192  Hydrophilic surface: 122.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.