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PUBCHEM-ZINC06580946

 MMsINC code: MMs03807371
Type: Neutral
Formula: C25H21N3O3
SMILES:   Oc1ccc(cc1)-c1nc(Cc2ccccc2)c(nc1)NC(=O)Cc1ccc(O)cc1
InChI:   InChI=1/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -4.83845  SlogP: 4.32674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629607  Sterimol/B1: 2.2416  Sterimol/B2: 2.57042  Sterimol/B3: 5.18701
  Sterimol/B4: 11.0977  Sterimol/L: 19.1898 
 
 Surface and Volume Properties
  Accessible surface: 705.089  Positive charged surface: 424.505  Negative charged surface: 275.589  Volume: 393.875
  Hydrophobic surface: 555.968  Hydrophilic surface: 149.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.