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PUBCHEM-ZINC01999280

 MMsINC code: MMs02841761
Type: Neutral
Formula: C22H20N6O6
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(OC(=O)c1cccnc1)COC(=O)c1cccnc1)C
InChI:   InChI=1/C22H20N6O6/c1-26-18-17(19(29)27(2)22(26)32)28(13-25-18)11-16(34-21(31)15-6-4-8-24-10-15)12-33-20(30)14-5-3-7-23-9-14/h3-10,13,16H,11-12H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.438 g/mol  logS: -2.52419  SlogP: 1.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124231  Sterimol/B1: 3.6392  Sterimol/B2: 5.11368  Sterimol/B3: 6.38656
  Sterimol/B4: 8.13895  Sterimol/L: 18.3028 
 
 Surface and Volume Properties
  Accessible surface: 719.698  Positive charged surface: 535.432  Negative charged surface: 184.265  Volume: 409
  Hydrophobic surface: 559.683  Hydrophilic surface: 160.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.