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ENAMINE-ZINC03407119

 MMsINC code: MMs01423486
Type: Neutral
Formula: C20H20N6O4
SMILES:   o1nc(NC(=O)CN2C(=O)c3n(cnc3N(Cc3ccccc3)C2=O)CC)cc1C
InChI:   InChI=1/C20H20N6O4/c1-3-24-12-21-18-17(24)19(28)26(11-16(27)22-15-9-13(2)30-23-15)20(29)25(18)10-14-7-5-4-6-8-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.418 g/mol  logS: -4.05087  SlogP: 2.95332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115691  Sterimol/B1: 2.46515  Sterimol/B2: 2.89404  Sterimol/B3: 5.1705
  Sterimol/B4: 10.3996  Sterimol/L: 17.9048 
 
 Surface and Volume Properties
  Accessible surface: 661.853  Positive charged surface: 414.062  Negative charged surface: 247.791  Volume: 367.625
  Hydrophobic surface: 490.098  Hydrophilic surface: 171.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.