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IBS-ZINC02099211

 MMsINC code: MMs01784511
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1Cc2c(C1C1C(=O)N(c3ccc(OCC)cc3)C(=O)NC1=O)c(O)c(nc2)C
InChI:   InChI=1/C20H19N3O6/c1-3-28-13-6-4-12(5-7-13)23-19(26)15(18(25)22-20(23)27)17-14-11(9-29-17)8-21-10(2)16(14)24/h4-8,15,17,24H,3,9H2,1-2H3,(H,22,25,27)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -3.10597  SlogP: 2.32672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459663  Sterimol/B1: 2.8532  Sterimol/B2: 3.58101  Sterimol/B3: 4.49383
  Sterimol/B4: 4.99074  Sterimol/L: 19.948 
 
 Surface and Volume Properties
  Accessible surface: 625.492  Positive charged surface: 406.975  Negative charged surface: 218.517  Volume: 348.125
  Hydrophobic surface: 410.788  Hydrophilic surface: 214.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.