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IBS-ZINC02279873

 MMsINC code: MMs01822684
Type: Neutral
Formula: C21H22N4O5
SMILES:   O(C)c1ccc(cc1)CNCC(=O)N\N=C\1/c2c(N(CC(OC)=O)C/1=O)cccc2
InChI:   InChI=1/C21H22N4O5/c1-29-15-9-7-14(8-10-15)11-22-12-18(26)23-24-20-16-5-3-4-6-17(16)25(21(20)28)13-19(27)30-2/h3-10,22H,11-13H2,1-2H3,(H,23,26)/b24-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -4.30738  SlogP: 1.0913  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317867  Sterimol/B1: 2.48782  Sterimol/B2: 3.60836  Sterimol/B3: 5.09297
  Sterimol/B4: 6.76884  Sterimol/L: 23.7177 
 
 Surface and Volume Properties
  Accessible surface: 729.073  Positive charged surface: 483.346  Negative charged surface: 245.727  Volume: 381.625
  Hydrophobic surface: 541.245  Hydrophilic surface: 187.828
 
 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.