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PUBCHEM-ZINC05644498

 MMsINC code: MMs03333354
Type: Neutral
Formula: C21H19N3O6
SMILES:   O1c2c(OCC1C(=O)N=Nc1c3c(n(CC(OCC)=O)c1O)cccc3)cccc2
InChI:   InChI=1/C21H19N3O6/c1-2-28-18(25)11-24-14-8-4-3-7-13(14)19(21(24)27)22-23-20(26)17-12-29-15-9-5-6-10-16(15)30-17/h3-10,17,27H,2,11-12H2,1H3/b23-22+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.398 g/mol  logS: -4.75367  SlogP: 3.6267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023334  Sterimol/B1: 2.10254  Sterimol/B2: 2.87399  Sterimol/B3: 3.81268
  Sterimol/B4: 11.2052  Sterimol/L: 19.4361 
 
 Surface and Volume Properties
  Accessible surface: 689.793  Positive charged surface: 416.118  Negative charged surface: 268.467  Volume: 368.875
  Hydrophobic surface: 549.606  Hydrophilic surface: 140.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.