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PUBCHEM-ZINC06583604

 MMsINC code: MMs03808854
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCCOCCO
InChI:   InChI=1/C20H19N3O4/c24-9-10-26-11-12-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)25/h1-8,21,23-24H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.25856  SlogP: 2.3811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145893  Sterimol/B1: 2.47791  Sterimol/B2: 3.91817  Sterimol/B3: 4.09084
  Sterimol/B4: 12.0014  Sterimol/L: 13.8961 
 
 Surface and Volume Properties
  Accessible surface: 635.179  Positive charged surface: 417.073  Negative charged surface: 212.821  Volume: 341.875
  Hydrophobic surface: 494.953  Hydrophilic surface: 140.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.