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ENAMINE-ZINC04485209

 MMsINC code: MMs01541422
Type: Neutral
Formula: C21H16N2O4
SMILES:   O1c2c(cc3CCCc3c2)C(=CC1=O)COC(=O)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C21H16N2O4/c24-20-10-15(16-8-13-4-3-5-14(13)9-18(16)27-20)12-26-21(25)17-11-23-7-2-1-6-19(23)22-17/h1-2,6-11H,3-5,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.369 g/mol  logS: -5.70144  SlogP: 3.02864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00611814  Sterimol/B1: 2.63898  Sterimol/B2: 2.85559  Sterimol/B3: 5.0319
  Sterimol/B4: 5.17931  Sterimol/L: 19.6683 
 
 Surface and Volume Properties
  Accessible surface: 622.178  Positive charged surface: 351.442  Negative charged surface: 270.736  Volume: 329.25
  Hydrophobic surface: 480.424  Hydrophilic surface: 141.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.