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CHEMBLOCK-ZINC04718026

 MMsINC code: MMs00572901
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1CCN(CC1)c1c2c3c(noc3-c3c(cccc3)C2=O)c(NCCO)c1
InChI:   InChI=1/C20H19N3O4/c24-8-5-21-14-11-15(23-6-9-26-10-7-23)16-17-18(14)22-27-20(17)13-4-2-1-3-12(13)19(16)25/h1-4,11,21,24H,5-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.51321  SlogP: 2.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648005  Sterimol/B1: 3.57633  Sterimol/B2: 3.60439  Sterimol/B3: 3.63093
  Sterimol/B4: 8.06072  Sterimol/L: 15.8469 
 
 Surface and Volume Properties
  Accessible surface: 588.392  Positive charged surface: 417.022  Negative charged surface: 165.834  Volume: 329.75
  Hydrophobic surface: 436.146  Hydrophilic surface: 152.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.