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PUBCHEM-ZINC06385662

 MMsINC code: MMs03699894
Type: Neutral
Formula: C20H17N3O4
SMILES:   O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCC(OCC)=O
InChI:   InChI=1/C20H17N3O4/c1-2-26-16(24)11-27-23-18-13-8-4-6-10-15(13)21-19(18)17-12-7-3-5-9-14(12)22-20(17)25/h3-10,21,23H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -5.05384  SlogP: 2.9353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0709313  Sterimol/B1: 3.11781  Sterimol/B2: 4.14453  Sterimol/B3: 5.50762
  Sterimol/B4: 8.70491  Sterimol/L: 16.5021 
 
 Surface and Volume Properties
  Accessible surface: 640.492  Positive charged surface: 381.194  Negative charged surface: 253.972  Volume: 335.75
  Hydrophobic surface: 472.602  Hydrophilic surface: 167.89
 
 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.