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PUBCHEM-ZINC06522541

 MMsINC code: MMs03780842
Type: Neutral
Formula: C22H26N4O4
SMILES:   OC(C(O)C(O)CO)c1nn(c2nc3C=C(C)C(Cc3nc12)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H26N4O4/c1-11-4-6-14(7-5-11)26-22-19(18(25-26)21(30)20(29)17(28)10-27)23-15-8-12(2)13(3)9-16(15)24-22/h4-7,9,12,17,20-21,27-30H,8,10H2,1-3H3/t12-,17+,20+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=161.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -3.56192  SlogP: 1.56239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688792  Sterimol/B1: 1.97285  Sterimol/B2: 3.16296  Sterimol/B3: 4.20521
  Sterimol/B4: 13.2646  Sterimol/L: 16.1828 
 
 Surface and Volume Properties
  Accessible surface: 700.918  Positive charged surface: 467.803  Negative charged surface: 233.115  Volume: 389.875
  Hydrophobic surface: 502.307  Hydrophilic surface: 198.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.