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NCID-ZINC05487609

 MMsINC code: MMs02465704
Type: Neutral
Formula: C25H19N3O3
SMILES:   O1C2=Nc3c(NC2C(=O)C1c1c2cc(ccc2[nH]c1)COc1ccccc1)cccc3
InChI:   InChI=1/C25H19N3O3/c29-23-22-25(28-21-9-5-4-8-20(21)27-22)31-24(23)18-13-26-19-11-10-15(12-17(18)19)14-30-16-6-2-1-3-7-16/h1-13,22,24,26-27H,14H2/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.21891  SlogP: 5.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443852  Sterimol/B1: 2.24835  Sterimol/B2: 3.48735  Sterimol/B3: 3.87697
  Sterimol/B4: 9.52943  Sterimol/L: 19.7616 
 
 Surface and Volume Properties
  Accessible surface: 695.687  Positive charged surface: 390.146  Negative charged surface: 300.675  Volume: 382.875
  Hydrophobic surface: 547.901  Hydrophilic surface: 147.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.