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DSC-ZINC01421250

 MMsINC code: MMs01221662
Type: Neutral
Formula: C25H23N3O4
SMILES:   O(CC)C(=O)Nc1cc2c(c3c(nc2-c2ccccc2)cc(NC(OCC)=O)cc3)cc1
InChI:   InChI=1/C25H23N3O4/c1-3-31-24(29)26-17-10-12-19-20-13-11-18(27-25(30)32-4-2)15-22(20)28-23(21(19)14-17)16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.476 g/mol  logS: -7.45872  SlogP: 6.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014666  Sterimol/B1: 2.49962  Sterimol/B2: 2.7758  Sterimol/B3: 3.01773
  Sterimol/B4: 10.8663  Sterimol/L: 22.4689 
 
 Surface and Volume Properties
  Accessible surface: 744.767  Positive charged surface: 468.903  Negative charged surface: 258.63  Volume: 407.25
  Hydrophobic surface: 557.986  Hydrophilic surface: 186.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.