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NCID-ZINC05541669

 MMsINC code: MMs02472128
Type: Neutral
Formula: C22H25N3O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1cc2c(N=C(N(C2=O)c2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C22H25N3O7/c1-11-23-16-8-3-12(24-21-20(29)19(28)18(27)17(10-26)32-21)9-15(16)22(30)25(11)13-4-6-14(31-2)7-5-13/h3-9,17-21,24,26-29H,10H2,1-2H3/t17-,18+,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.456 g/mol  logS: -3.12557  SlogP: 0.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443963  Sterimol/B1: 2.09812  Sterimol/B2: 2.61314  Sterimol/B3: 5.47281
  Sterimol/B4: 7.01388  Sterimol/L: 20.9146 
 
 Surface and Volume Properties
  Accessible surface: 706.871  Positive charged surface: 493.377  Negative charged surface: 213.495  Volume: 395.875
  Hydrophobic surface: 466.75  Hydrophilic surface: 240.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.