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PUBCHEM-ZINC06177715

 MMsINC code: MMs03583362
Type: Neutral
Formula: C25H23N5O3
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(n(c1)CCOc1ccccc1OC)cccc2)C
InChI:   InChI=1/C25H23N5O3/c1-15-22-23(17(13-26)24(27)33-25(22)29-28-15)18-14-30(19-8-4-3-7-16(18)19)11-12-32-21-10-6-5-9-20(21)31-2/h3-10,14,23H,11-12,27H2,1-2H3,(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.491 g/mol  logS: -5.42715  SlogP: 4.245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155433  Sterimol/B1: 3.43541  Sterimol/B2: 5.29079  Sterimol/B3: 7.20196
  Sterimol/B4: 7.61277  Sterimol/L: 16.8895 
 
 Surface and Volume Properties
  Accessible surface: 720.475  Positive charged surface: 459.514  Negative charged surface: 260.113  Volume: 418.625
  Hydrophobic surface: 505.613  Hydrophilic surface: 214.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.