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CHEMSTAR-ZINC04048222

 MMsINC code: MMs01090528
Type: Neutral
Formula: C21H24N4O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C(=O)N\N=C\c1cc(OC)c(O)cc1
InChI:   InChI=1/C21H24N4O5/c1-29-18-6-4-3-5-16(18)24-9-11-25(12-10-24)21(28)20(27)23-22-14-15-7-8-17(26)19(13-15)30-2/h3-8,13-14,26H,9-12H2,1-2H3,(H,23,27)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.44623  SlogP: 1.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04659  Sterimol/B1: 2.55432  Sterimol/B2: 3.56282  Sterimol/B3: 5.96575
  Sterimol/B4: 7.05826  Sterimol/L: 21.7075 
 
 Surface and Volume Properties
  Accessible surface: 718.283  Positive charged surface: 531.679  Negative charged surface: 186.605  Volume: 383.875
  Hydrophobic surface: 535.933  Hydrophilic surface: 182.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.