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NCID-ZINC04830814

 MMsINC code: MMs02410848
Type: Neutral
Formula: C20H24N6O4
SMILES:   O(CC)C(=O)Nc1nc(N)c2N=C(CNc2c1)CN(C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H24N6O4/c1-4-30-20(28)25-16-9-15-17(18(21)24-16)23-13(10-22-15)11-26(2)14-7-5-12(6-8-14)19(27)29-3/h5-9,22H,4,10-11H2,1-3H3,(H3,21,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.45 g/mol  logS: -3.58068  SlogP: 2.6532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907563  Sterimol/B1: 4.22852  Sterimol/B2: 4.24952  Sterimol/B3: 4.385
  Sterimol/B4: 8.38797  Sterimol/L: 18.9972 
 
 Surface and Volume Properties
  Accessible surface: 707.879  Positive charged surface: 550.127  Negative charged surface: 157.752  Volume: 382.5
  Hydrophobic surface: 467.512  Hydrophilic surface: 240.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.