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IBS-ZINC04956787

 MMsINC code: MMs01909477
Type: Neutral
Formula: C20H17N3O4
SMILES:   O1c2c(OCC1C(=O)N\N=C/1\c3c(N(CC=C)C\1=O)cccc3)cccc2
InChI:   InChI=1/C20H17N3O4/c1-2-11-23-14-8-4-3-7-13(14)18(20(23)25)21-22-19(24)17-12-26-15-9-5-6-10-16(15)27-17/h2-10,17H,1,11-12H2,(H,22,24)/b21-18+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.85416  SlogP: 1.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255532  Sterimol/B1: 2.16502  Sterimol/B2: 2.4113  Sterimol/B3: 4.05327
  Sterimol/B4: 7.67927  Sterimol/L: 19.3022 
 
 Surface and Volume Properties
  Accessible surface: 621.477  Positive charged surface: 349.862  Negative charged surface: 271.615  Volume: 335.75
  Hydrophobic surface: 444.801  Hydrophilic surface: 176.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.