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PUBCHEM-ZINC06177708

 MMsINC code: MMs03583357
Type: Neutral
Formula: C25H23N5O3
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(n(c1)CCOc1ccc(OC)cc1)cccc2)C
InChI:   InChI=1/C25H23N5O3/c1-15-22-23(19(13-26)24(27)33-25(22)29-28-15)20-14-30(21-6-4-3-5-18(20)21)11-12-32-17-9-7-16(31-2)8-10-17/h3-10,14,23H,11-12,27H2,1-2H3,(H,28,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.029 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: 0.191609  Sterimol/B1: 2.1637  Sterimol/B2: 4.58262  Sterimol/B3: 7.79446
  Sterimol/B4: 7.82277  Sterimol/L: 17.9654 
 
 Surface and Volume Properties
  Accessible surface: 719.41  Positive charged surface: 457.536  Negative charged surface: 261.305  Volume: 414.875
  Hydrophobic surface: 501.276  Hydrophilic surface: 218.134
 
 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.