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CHEMDIV-ZINC06796852

 MMsINC code: MMs01025482
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1c2cccnc2N(CCCC(=O)Nc2ccccc2OC)C(=O)C1c1ccccc1
InChI:   InChI=1/C24H23N3O4/c1-30-19-12-6-5-11-18(19)26-21(28)14-8-16-27-23-20(13-7-15-25-23)31-22(24(27)29)17-9-3-2-4-10-17/h2-7,9-13,15,22H,8,14,16H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.63172  SlogP: 4.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919297  Sterimol/B1: 3.454  Sterimol/B2: 4.3401  Sterimol/B3: 4.81482
  Sterimol/B4: 7.75159  Sterimol/L: 17.4265 
 
 Surface and Volume Properties
  Accessible surface: 701.119  Positive charged surface: 474.565  Negative charged surface: 226.554  Volume: 395.625
  Hydrophobic surface: 605.46  Hydrophilic surface: 95.659
 
 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.