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IBS-ZINC02149040

 MMsINC code: MMs01795543
Type: Neutral
Formula: C21H19N3O5
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccc(NC(=O)C)cc2)c2c(cccc2)C1=O
InChI:   InChI=1/C21H19N3O5/c1-12(25)22-13-6-8-14(9-7-13)23-19(27)17-10-11-18(26)24(17)20-15-4-2-3-5-16(15)21(28)29-20/h2-9,17,20H,10-11H2,1H3,(H,22,25)(H,23,27)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.27473  SlogP: 2.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602575  Sterimol/B1: 2.81784  Sterimol/B2: 3.8185  Sterimol/B3: 4.77542
  Sterimol/B4: 6.57546  Sterimol/L: 19.6776 
 
 Surface and Volume Properties
  Accessible surface: 641.282  Positive charged surface: 373.059  Negative charged surface: 268.222  Volume: 352.875
  Hydrophobic surface: 476.528  Hydrophilic surface: 164.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.