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PUBCHEM-ZINC05958864

 MMsINC code: MMs03461183
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1CCN(CC1)C(=O)C=1NC(=C2N=C3C(=C2C=1)C=CC=C3)c1ccc(OC)cc1OC
InChI:   InChI=1/C24H23N3O4/c1-29-15-7-8-17(21(13-15)30-2)22-23-18(16-5-3-4-6-19(16)25-23)14-20(26-22)24(28)27-9-11-31-12-10-27/h3-8,13-14,26H,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.20177  SlogP: 2.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202076  Sterimol/B1: 2.97119  Sterimol/B2: 3.51686  Sterimol/B3: 7.32784
  Sterimol/B4: 10.6066  Sterimol/L: 15.863 
 
 Surface and Volume Properties
  Accessible surface: 705.5  Positive charged surface: 516.215  Negative charged surface: 183.59  Volume: 393.375
  Hydrophobic surface: 622.274  Hydrophilic surface: 83.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.