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CHEMDIV-ZINC06796450

 MMsINC code: MMs01025384
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1c2cccnc2N(CC(=O)NCc2ccc(OCC)cc2)C(=O)C1c1ccccc1
InChI:   InChI=1/C24H23N3O4/c1-2-30-19-12-10-17(11-13-19)15-26-21(28)16-27-23-20(9-6-14-25-23)31-22(24(27)29)18-7-4-3-5-8-18/h3-14,22H,2,15-16H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.81928  SlogP: 3.6253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630824  Sterimol/B1: 3.91371  Sterimol/B2: 4.70477  Sterimol/B3: 5.83909
  Sterimol/B4: 5.85684  Sterimol/L: 19.5128 
 
 Surface and Volume Properties
  Accessible surface: 715.743  Positive charged surface: 469.034  Negative charged surface: 246.709  Volume: 397
  Hydrophobic surface: 587.491  Hydrophilic surface: 128.252
 
 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.