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ENAMINE-ZINC05937985

 MMsINC code: MMs01647000
Type: Neutral
Formula: C21H17N3O6
SMILES:   Oc1cc2c(cc1C(OCC(=O)Nc1cc(cc(c1)C(=O)N)C(=O)N)=O)cccc2
InChI:   InChI=1/C21H17N3O6/c22-19(27)13-5-14(20(23)28)7-15(6-13)24-18(26)10-30-21(29)16-8-11-3-1-2-4-12(11)9-17(16)25/h1-9,25H,10H2,(H2,22,27)(H2,23,28)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.382 g/mol  logS: -5.78321  SlogP: 1.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210657  Sterimol/B1: 2.48906  Sterimol/B2: 2.66557  Sterimol/B3: 4.11605
  Sterimol/B4: 7.86447  Sterimol/L: 20.0204 
 
 Surface and Volume Properties
  Accessible surface: 671.191  Positive charged surface: 378.46  Negative charged surface: 282.35  Volume: 356.375
  Hydrophobic surface: 346.347  Hydrophilic surface: 324.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.