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CHEMDIV-ZINC06796538

 MMsINC code: MMs01025411
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1c2cccnc2N(CCCC(=O)Nc2ccc(OC)cc2)C(=O)C1c1ccccc1
InChI:   InChI=1/C24H23N3O4/c1-30-19-13-11-18(12-14-19)26-21(28)10-6-16-27-23-20(9-5-15-25-23)31-22(24(27)29)17-7-3-2-4-8-17/h2-5,7-9,11-15,22H,6,10,16H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.384 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: 0.0940574  Sterimol/B1: 3.7329  Sterimol/B2: 5.35451  Sterimol/B3: 5.75957
  Sterimol/B4: 5.80753  Sterimol/L: 18.9676 
 
 Surface and Volume Properties
  Accessible surface: 705.624  Positive charged surface: 473.661  Negative charged surface: 231.962  Volume: 396.625
  Hydrophobic surface: 601.859  Hydrophilic surface: 103.765
 
 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.