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PUBCHEM-ZINC06909390

 MMsINC code: MMs03899784
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C1N(C(C(=O)N2CCCC2C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H19N3O5/c25-18-14-9-4-5-10-15(14)22-21(29)24(18)17(13-7-2-1-3-8-13)19(26)23-12-6-11-16(23)20(27)28/h1-5,7-10,16-17H,6,11-12H2,(H,22,29)(H,27,28)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.21461  SlogP: 2.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14257  Sterimol/B1: 2.51927  Sterimol/B2: 3.48465  Sterimol/B3: 4.21252
  Sterimol/B4: 10.7578  Sterimol/L: 15.5155 
 
 Surface and Volume Properties
  Accessible surface: 609.188  Positive charged surface: 366.632  Negative charged surface: 242.556  Volume: 352.125
  Hydrophobic surface: 446.272  Hydrophilic surface: 162.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03899785
PUBCHEM-ZINC06909390